| Sample search results for: ab initio many-body |
| 1 | Zentrum fr Rechnergesttzte Forschungsmethoden in den | ||
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Summary: .uni-mainz.de/FB/Chemie/ AG-Theoretische/ JOHANNES GUTENBERG-UNIVERSITÄT MAINZ D-55099 Mainz In the Ab-Initio Condensed Matter... Dynamics Group we are aiming to develop novel computational methods to study complex many-body systems... Doctoral Student Positions: Ab-Initio Condensed Matter Dynamics #12; |
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Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz |
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Collection: Mathematics |
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| 2 | Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B. J. Berne, Richard A. Friesner, and Steven W. Ricka) | ||
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Summary: for acquiring an ab initio database as well as simulation techniques. The explicit inclusion of many-body... to be the dominant many-body interaction, and several ab initio water potentials under development model many-body... . We present our new ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 3 | Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson | ||
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Summary: -diagonal hyperfine ampli- tude Mhf , we perform an ab initio relativistic many-body calculation of Mhf . We find... present calculations we employ the ab initio rela- tivistic many-body method 8 , which takes into account... Ab ... |
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Source: Johnson, Walter R. - Department of Physics, University of Notre Dame |
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Collection: Physics |
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| 4 | Oak Ridge National Laboratory David E. Bernholdt, | ||
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Summary: (OCE): Generating Many-Body equations #12;Methods in ab initio quantum chemistry: sums of tensor... Contraction Engine Computer Aided Implementation of Many-Body Methods: The Tensor Contraction Engine #12;ab... of Waterloo Marcel Nooijen, Alexander Auer Computer Aided Implementation of ... |
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Source: Baumgartner, Gerald - Department of Computer Science, Louisiana State University; Ramanujam, J. "Ram" - Department of Electrical and Computer Engineering, Louisiana State University |
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Collection: Computer Technologies and Information Sciences |
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| 5 | Supporting information for "A one-electron model for the aqueous electron that includes | ||
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Summary: Supporting information for "A one-electron model for the aqueous electron that includes many-body... potentials reproduce the ab initio data surprisingly well, for both the neutral and anionic clusters... . For the pentamers, however, only the polarizable models (PEWP-1 and PEWP-2) track the ab ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 6 | 246 List Of Abbreviations List Of Abbreviations | ||
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Summary: 246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Approximation LSDA Local Spin Density Approximation MBPT Many-body Perturbation Theory MCSCF Multi... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural Orbital CASCI Complete ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 7 | Using a classical potential as an efficient importance function for sampling from an ab initio potential | ||
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Summary: Using a classical potential as an efficient importance function for sampling from an ab initio... described by such classical potentials. In such systems ab initio descriptions are often more appropriate... . Ab initio methods have been used exten- sively to calculate ... |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 8 | Ground-State Structure based on Realistic NN-Potentials H. Feldmeier, P. Krafft, T. Neff and R. Roth (GSI) | ||
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Summary: two characteristics that inhibit a treatment of the many-body problem in a mean-field model. Firstly... , there is a strong tensor part. Both prop- erties give rise to special correlations in the many-body state, which... of correlations ex- plicitly by unitary transformations of shell model type many- body ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung; Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 9 | Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved | ||
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Summary: AB INITIO DYNAMICS OF SURFACE CHEMISTRY Michelle R. Radeke and Emily A. Carter Department... field of ab initio molecular dynamics applied to molecule- surface reactions. The techniques of ab... initio molecular dynamics include meth- ods that use an analytic ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 10 | An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh | ||
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Summary: coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 11 | Nanoscience on High Performance Computers: From Methods to Codes to Applications | ||
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Summary: , surface effects and no dislocations #12;Computational challenges (larger nanostructures) ·Ab initio method... ) method Ab initio Method ·Effective mass method Challenge for computational nanoscience. Ab initio... elements and reliability New methodology and ... |
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Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group |
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Collection: Computer Technologies and Information Sciences |
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| 12 | 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247 | ||
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Summary: in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ... |
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Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete |
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Collection: Chemistry |
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| 13 | Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad | ||
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Summary: on inorganic materials in the solid state. In a first part, after a brief overview of the so-called ab initio... and the limitations of ab initio codes. However, despite the "success" of these methodologies, thermodynamics... presently afforded within CALPHAD. Hence, in a second part, the links that ... |
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Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST) |
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Collection: Materials Science |
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| 14 | ShortRange Repulsive and Tensor Correlations in Nuclei T. Ne# and H. Feldmeier (GSI) | ||
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Summary: ) It is a central challenge of nuclear physics to explain the properties of nuclear manybody systems in terms... to perform quasiexact ab initio calculations of the nuclei up to A = 8-12 with real istic interactions [1... ,2]. For bigger nuclei these calculations become exceedingly di#cult. Our aim is to perform approximate ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 15 | Short-Range Repulsive and Tensor Correlations in Nuclei T. Neff and H. Feldmeier (GSI) | ||
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Summary: ) It is a central challenge of nuclear physics to explain the properties of nuclear many-body systems in terms... to perform quasi-exact ab initio calculations of the nuclei up to A = 8-12 with real- istic interactions [1... by the realistic forces are explicitly introduced into the many-body state. For that ... |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 16 | Chem. Rev. 1994, 94, 1975-1997 1975 Many-Body Effects in Intermolecular Forces | ||
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Summary: theoretical insight into the problem of many- body forces of any ab initio method2such that a more extensive... -range many-body effects were far from a consensus conclusion. In 1971,ab initio self-consistent field (SCF... ... |
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Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College |
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Collection: Chemistry |
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| 17 | Knowledge discovery using data mined from Nuclear Magnetic | ||
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Summary: Calculation NMR Simulation ML #12;Solid State Ab Initio · Solve Schrodinger (many body) equation... cyberinfrastructure · Method Solid State ab initio calculations Nuclear Magnetic Resonance (NMR) Support Vector... intensive work including simulation, ... |
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Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research |
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Collection: Computer Technologies and Information Sciences |
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| 18 | Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra | ||
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Summary: in recent years both in ab initio calculations and in the interpretation of various x-ray and electron... method. The Green's function approach simplifies the treatment of the key many- body effects, namely |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 19 | An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio... to be acces sible experimentally. A new set of 23 703 ab initio energies was computed, for HeH 2 geometries... HeH 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 20 | INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039 | ||
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Summary: ) 296301 doi:10.1088/0957-0233/16/1/039 High-throughput and data mining with ab initio methods Dane... 2004 Published 16 December 2004 Online at stacks.iop.org/MST/16/296 Abstract Accurate ab initio methods... in computer speed and ab initio algorithms have now ... |
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Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University |
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Collection: Materials Science |
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| 21 | The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price | ||
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Summary: The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J... The ab initio simulation of the Earth's core BY D. ALFE1 2, M. J. GILLAN2, L. VOCADLO1, J. BRODHOLT1... cores with a liquid Fe containing ca. 10% S (or Si) and 8% 0. Keywords: Earth's core; iron; ... |
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Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences |
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| 22 | A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 | ||
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Summary: A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that use experimental and ab initio data, generated in this study using the Full Potential Augmented Plane... , it is essential to capture the non-central bonding character arising from the unsaturated 5d ... |
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Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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| 23 | An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies | ||
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Summary: An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ... |
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Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto |
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Collection: Physics |
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| 24 | Gilles Zerah Large scale parallel ab initio electronic structure | ||
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Summary: Gilles Z´erah Large scale parallel ab initio electronic structure calculations with the LOBPCG... ¸cois Bottin St´ephane Le Roux Andrew Knyazev We present an implementation in the ab initio plane-wave code... . Leroux, A. Knyazev, G. Zerah, Large scale ab initio ... |
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Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver |
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Collection: Mathematics |
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| 25 | 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core | ||
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Summary: 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core By D. A l f µe1;2 , M. J... : Earth's core; iron; ab initio; molecular dynamics; computational mineral physics 1. Introduction... the physical Phil. Trans. R. Soc. Lond. A (2002) #12;The ab initio ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London |
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Collection: Geosciences ; Materials Science ; Physics |
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| 26 | Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry | ||
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Summary: and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... , excellent predictions of many-body energies. At the same ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University |
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Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics |
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| 27 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... the state- of-art ab initio calculations were ... |
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Source: Krems, Roman - Department of Chemistry, University of British Columbia |
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Collection: Physics ; Chemistry |
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| 28 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: automatic procedures for ab initio point selection that can optimize this decline. 22 @KK@ "# 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward aB initio ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 29 | Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications | ||
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Summary: automatic procedures for ab initio point selection that can optimize this decline. 22 NHHN + 1 #12;I... . Introduction The development of accurate potential energy surfaces (PESs) that are determined from ab initio... of the prospects for straightforward ab initio ... |
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Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS) |
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Collection: Mathematics ; Computer Technologies and Information Sciences |
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| 30 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
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Summary: the results of Tersoft-Brenner many body potential. Quantitatively, however, the ab-initio calculation... is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ... |
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Source: Gong, Xingao - Department of Physics, Fudan University |
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Collection: Materials Science ; Physics |
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| 31 | Introductory Training on Theoretical Spectroscopy | ||
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Summary: is to provide attendees with both the theoretical foundations and the knowledge about ab initio calculations... 's functions in many-body perturbation theory. The emphasys is on excited states theory and calculations... An ETSF training project: experience of an undergraduate student 10h00 - 10h10 Introduction to ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 32 | ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O + | ||
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Summary: cluster size, possibly due to manybody effects [11]. Beyond errors ascribed to the abinitio method... be useful to have a simple method of calibrating the abinitio data to correspond more closely... , the predicted saddlepoint geometries for HHX triatomics (X=halogen) were shown to be in good agreement with ... |
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Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem |
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Collection: Chemistry |
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| 33 | hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab | ||
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Summary: hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 34 | Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods | ||
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Summary: Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... , we focus on 2 ... |
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Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University |
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Collection: Physics |
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| 35 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Perspectives Ab Initio calculations of electronic excitations Carbon Nanotubes and Graphene layer systems... Theoretical Spectroscopy Facility (ETSF) Strasbourg, 27 August 2008 Ab Initio calculations of electronic... 3 Applications: Nanotubes and Graphene 4 Perspectives Ab ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 36 | letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com | ||
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Summary: .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ... |
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Source: Price, G. David - Department Earth Sciences, University College London |
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Collection: Materials Science ; Geosciences |
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| 37 | A Systematic Comparison of Pairwise and Many-Body Silica Potentials | ||
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Summary: A Systematic Comparison of Pairwise and Many-Body Silica Potentials Sterling Paramore, Liwen Cheng... City, New York 10027 Received June 24, 2008 Abstract: The role of many-body effects in modeling silica... developed systematically from ab initio density functional theory force calculations, allowing for a ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 38 | Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University | ||
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Summary: ://theory.chem.sci.kobe-u.ac.jp/ keywords: protein structure prediction, comparative modeling, fold recognition, ab initio, CASP 1. 40 X... 03] § 3 PSI-BLAST PSI-BLAST IMPALA[Schaffer 99] [Wang 04] 3 2 § 1 ab initio ab initio ab ... |
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Source: Takada, Shoji - Department of Biophysics, Kyoto University |
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Collection: Chemistry ; Biotechnology |
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| 39 | Presented by Building Nuclei from the Ground Up | ||
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Summary: will · Enlarge ab-initio square to mass 100 · Enable initial global DFT calculations with restored symmetries... (6-D tensor) weakly bound and unbound nuclei. Coupled-cluster theory: Ab initio in medium mass nuclei... for nuclei E = H = e-THeT ab...H = 0ij... RH = E*R #12;7 Dean_NCCT_SC07 ... |
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Source: Oak Ridge National Laboratory Fossil Energy Program |
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Collection: Fossil Fuels |
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| 40 | Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY --PROGRESS AND | ||
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Summary: Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY -- PROGRESS AND PROSPECTS... , IA 50011, USA (Received January 11, 2011) The vision of solving the nuclear many-body problem... these ChPT interactions. Advances in theoretical frameworks (renormalization and many-body methods) as well |
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Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski |
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Collection: Physics |
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| 41 | INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 14 (2006) 721731 doi:10.1088/0965-0393/14/4/013 | ||
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Summary: electron that reproduces ab initio electronic structure calculations. This approach offers the possibility... is the effective density at the position of the embedded atom labelled i, to capture the many-body effects... that accurately reproduces the `true' valence densities, obtained from ab ... |
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Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Physics ; Materials Science |
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| 42 | Protein Structure Analysis Iosif Vaisman | ||
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Summary: Protein Structure Analysis Iosif Vaisman 2009 BINF 731 Protein Modeling Methods · Ab initio methods... · Energy-based methods · Knowledge-based methods Protein Modeling Methods · Ab initio methods: solution... molecular simulation · Knowledge-based methods: homology modeling fold recogniion ... |
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Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University |
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Collection: Biotechnology |
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| 43 | VOLUME 87, NUMBER 27 P H Y S I C A L R E V I E W L E T T E R S 31 DECEMBER 2001 Calculation of a Deuterium Double Shock Hugoniot from Ab Initio Simulations | ||
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Summary: of a Deuterium Double Shock Hugoniot from Ab Initio Simulations B. Militzer Lawrence Livermore National... calculate the equation of state of dense deuterium with two ab initio simulation techniques, path integral... simulations. In this paper, we compare the Mostovych et al. [9] DS results with ... |
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Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign |
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Collection: Physics ; Materials Science |
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| 44 | CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 | ||
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Summary: CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005 Ab initio protein structure prediction... .1146/annurev.biophys.30.1.173 Abstract: Homology-based comparative modeling, Fold recognition and Ab initio... reviews features of current ab initio methods like ... |
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Source: Batzoglou, Serafim - Department of Computer Science, Stanford University |
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Collection: Biotechnology ; Computer Technologies and Information Sciences |
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| 45 | Using a classical potential as an ecient importance function for sampling from an ab-initio potential | ||
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Summary: Using a classical potential as an eÆcient importance function for sampling from an ab-initio... Boulevard, Montr#19;eal, Qu#19;ebec, Canada (June 14, 2000) Abstract In this paper the ab-initio potential... uctuating charge molecular mechanics potential to guide Monte-Carlo updates. The ab- initio energies |
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Source: Schofield, Jeremy - Department of Chemistry, University of Toronto |
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Collection: Chemistry |
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| 46 | Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling | ||
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Summary: .) for fast diamond growth; (2) Theoretically (ab initio, molecular dynamics and continuum models) investigate... -Lung Tsai, "Calculation of Thermophysical Properties of CO2 Gas Using an Ab Initio Potential Model... , "Ab Initio Calculations of Infrared Absorption ... |
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Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla |
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Collection: Engineering |
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| 47 | Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model | ||
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Summary: Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First... interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data... sets. As a result, gas-phase many-body effects for dipeptides are captured within the ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 48 | Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1 | ||
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Summary: results support the conventional fourfold coordinated water, as obtained from ab initio molecular... of the inclusion of proton quantum effects in ab initio simulations remains to be established. Therefore... of liquid water. Whereas the latter is supported by recent MD simulations with an ... |
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Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn |
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Collection: Materials Science |
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| 49 | Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first | ||
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Summary: .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical methods. Thus, below we outline the essential ab initio... behaviour at core pressures, and ab initio estimates of the high ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science ; Physics |
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| 50 | Ab Initio Theory of Light-ion Reactions Petr Navratil1, Sofia Quaglioni1, and Robert Roth2 | ||
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Summary: present a new ab initio many- body approach capable of describing simultaneously both bound and scattering... initio NCSM/RGM We have developed a new many-body approach, the ab initio NCSM/RGM [20, 21], capable... ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 51 | Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 | ||
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Summary: Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 C. L. Henley,1... By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys... , which can be unfeasible with current fast ab- initio codes using density functional theory, such as ... |
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Source: Henley, Christopher L. - Department of Physics, Cornell University |
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Collection: Physics ; Materials Science |
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| 52 | Curriculum Vitae of Michele Cascella, Ph.D. Present Address | ||
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Summary: :19641-19646 (2006). · V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci "Ab-initio calculation... of optical spectra of liquids: many-body effects in the electronic excitations of water"; Phys. Rev. Lett... and P. Carloni "Formamide hydrolysis investigated by multiple steering ab-initio molecular dynamics"; J |
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Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne |
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Collection: Biology and Medicine ; Chemistry |
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| 53 | Delocalized and Correlated Wave Functions for Excited States in Extended Systems | ||
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Summary: Stoyanova #12;Front cover: The ab initio energy bands associated with the two lowest electron states... . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56 3.2.1 Many-body bands . . . . . . . . . . . . . . . . . . . . . . . . . 56 3.2.2 Many-body... excitation bands, ... |
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Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 54 | Beyond DFT-Landauer Quantum Transport: Ab Initio GW-NEGF | ||
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Summary: Beyond DFT-Landauer Quantum Transport: Ab Initio GW-NEGF in Nano- and Molecular Electronics Pierre... Challenge! Nanoscale Electronics Devices Real Theoretical challenge: predict ab initio the I... to deal with: · Many-Body description of incoherent transport (electron-electron ... |
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Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier |
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Collection: Physics |
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| 55 | E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler | ||
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Summary: E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz G... and energies in a set of suitably chosen reference configurations. These reference data are calculated with abinitio... matching; quasicrystal; e#ective potential; molecular dynamics; ab initio 1 Introduction Large |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 56 | Effective potentials for quasicrystals from ab-initio data Peter Brommer | ||
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Summary: Effective potentials for quasicrystals from ab-initio data Peter Brommer and Franz G¨ahler Institut... and energies in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio... matching; quasicrystal; effective potential; molecular dynamics; ab initio 1 ... |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 57 | MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum | ||
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Summary: from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct Ab InitioContinuum Coupling A more... that are accessible in practice. Abbreviations used in this figure: AIMD, ab ... |
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Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
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Collection: Chemistry ; Materials Science |
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| 58 | Rate constant for OH,,2 ... reaction | ||
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Summary: Rate constant for OH,,2 ...+O,,3 P...\H,,2 S...+O2,,3 g - ... reaction on an improved ab initio... 2005 with additional high-level ab initio points for the long-range interaction potential in the O... .11,1619 Until recently, the double many-body expansion DMBE IV PES of Pas- trana et ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 59 | Interatomic potential for silicon defects and disordered phases Joa~o F. Justo | ||
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Summary: parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 60 | Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor GaAs | ||
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Summary: by similar ab initio calculations. Because the many-body effect in metals are weaker than in semiconductors... Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor Ga... : GaAs Radiation Ab initio ... |
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Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University |
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Collection: Engineering ; Materials Science |
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| 61 | Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc | ||
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Summary: and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ab initio approach and the less computationally demanding... experimental and ab initio data for diamond, ... |
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Source: North Carolina Center for Nanoscale Materials (NCCNM) |
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Collection: Materials Science |
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| 62 | AUGUSTUS as ab initio method Mario Stanke | ||
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Summary: AUGUSTUS as ab initio method Mario Stanke Institut f¨ur Mikrobiologie und Genetik Universit¨at G... ¨ottingen Germany AUGUSTUS as ab initio method p.1/8 #12;Application Flow Input: DNA sequence s AUGUSTUS... algorithm This parse defines the predicted gene structure (only CDS, 1 transcript). AUGUSTUS as ... |
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Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona |
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Collection: Biotechnology |
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| 63 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 64 | Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) | ||
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Summary: Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa) Department... Street, London, WC1E 6BT, United Kingdom Received 23 October 2003; accepted 13 November 2003 Ab initio... calculations of the melting properties of copper in the pressure range 0100 GPa are reported. The ... |
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Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
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Collection: Chemistry ; Geosciences ; Materials Science |
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| 65 | Dynamical mean field theory (DMFT) and applications | ||
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Summary: theory LDA bandstructure many body theory + · material-specific, "ab initio" · electronic correlations... communities in solid state theory LDA bandstructure many body theory + · material-specific, "ab initio... theory LDA ... |
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Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
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Collection: Physics ; Materials Science |
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| 66 | Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2, | ||
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Summary: and the atomistic modeling, where the electronic degrees of freedom have been coarse grained into many-body... and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees ... |
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Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science |
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| 67 | An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band | ||
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Summary: . The effective valence shell Hamiltonian (H ab initio many-body perturbation technique is used to calculate... are performed, one in which the ground state is represented by a cubic spline function fitted to the ab initio... of the SH internu- clear distance, by the ... |
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Source: Butler, Laurie J. - Department of Chemistry, University of Chicago |
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Collection: Chemistry |
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| 68 | NANOEXC2004 CONFERENCE Programme, Abstracts, and Participants List of the conference | ||
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Summary: of Optical Constants from UV-X- rays 11:50-12:10 G.P. Brivio Ab initio treatment of adatom Auger decays 12... * 16:00-16:40 E.K.U. Gross Ab-initio theory of superconductivity 16:40-17:00 E. Chulkov Electron... -, two-, and zero-dimensional systems treated using many-body perturbation theory 9:40-10:00 R. Del ... |
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Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata |
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Collection: Materials Science ; Physics |
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| 69 | Towards a microscopic description of nuclear reactions , H. Feldmeier1 | ||
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Summary: . Nowadays ab-initio methods are actively pursued. Within the no-core shell model or the Green's Function... is added to the two-body force. In the FMD the many-body basis is constructed with Slater determinants... appropri- ate boundary conditions have to be included. In the many- body approach of FMD |
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Source: Neff, Thomas - Gesellschaft für Schwerionenforschung |
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Collection: Physics |
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| 70 | Molecular simulation of the vapourliquid phase coexistence of neon and argon using ab initio potentials | ||
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Summary: on bulk properties, where the signiÐcance of the quality of ab initio pair potentials, many-body... Molecular simulation of the vapourliquid phase coexistence of neon and argon using ab initio... Article on the web 2nd March 2001 Gibbs ensemble simulations using ab ... |
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Source: Swinburne University of Technology, Centre for Molecular Simulation |
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Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry |
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| 71 | Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a | ||
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Summary: ) to transitionmetal (TM) aluminides produces pair and manybody interactions that allow efficient calculations... abinitio total 1 #12; energy calculations using VASP for an AlCoNi compound in a particular qua... , such full abinitio methods are computationally demanding [3], usu ally limited to systems of less than |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 72 | Chemical theory and computation ighlighting this issue of PNAS | ||
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Summary: structural, thermo- dynamic, and dynamical properties of many-body ordered and disordered sys- tems... to treat the real-time dynamics of many- body quantum systems by path integrals. There have been several... by molecular dynamics. In this scheme, called ab initio molecular dynamics, ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 73 | Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio | ||
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Summary: can be decomposed in terms of many-body expansion where RAB is the bond distance of the diatom AB, i... Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio Potential Energy... CO(X 1g + ) + H(2S) reaction has been investigated by ab ... |
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Source: Honvault, Pascal - LInstitut UTINAM, Université de Franche-Comté |
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Collection: Chemistry |
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| 74 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma | ||
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Summary: produces pair and many-body interactions that allow efficient calculations of total energies... * *ructure- specific interatomic potentials. We have performed numerical ab-initio t* *otal... the electron de* *nsity. Even with this simplification, such full ab-initio methods are computationally |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 75 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania;b and Mike Widoma | ||
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Summary: GPT to transition-metal TM aluminides produces pair and many-body interactions that allow e cient... performed numerical ab-initio total- 1 #12;energy calculations using VASP for an AlCoNi compound... cation, such full ab-initio methods are computationally demanding 3 , usu- ally limited to systems |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 76 | EPJ manuscript No. (will be inserted by the editor) | ||
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Summary: EPJ manuscript No. (will be inserted by the editor) Ab Initio Nuclear Structure Calculations... , 64289 Darmstadt, Germany Abstract. We discuss three elements of modern ab initio nuclear structure... theory with an emphasis on the role of correlations in the nuclear many-body problem. ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 77 | Environment-dependent interatomic potential for bulk silicon Martin Z. Bazant and Efthimios Kaxiras | ||
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Summary: procedure generalizes the ``ab initio pair potential'' of Carlsson, Gelatt, and Ehrenreich43 to many-body... and graphitic structures and inversions of ab initio cohesive energy curves. The interaction model includes two... , making an ab initio ... |
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Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 78 | Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 1--5 | ||
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Summary: yet. Based on this proposal, Nozawa and Ishii [8, 9] have computed with abinitio methods the energies... for large supercells. Abinitio simulations can therefore not directly be used for analysing the order... provide nearly abinitio precision, however. We show in this paper that su#ciently accurate potentials |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 79 | Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 15 | ||
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Summary: yet. Based on this proposal, Nozawa and Ishii [8,9] have computed with ab-initio methods the energies... for large supercells. Ab-initio simulations can therefore not directly be used for analysing the order... provide nearly ab-initio precision, however. We show in this paper that sufficiently accurate potentials |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 80 | Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler Institut f... to #12; Potfit: e#ective potentials from abinitio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with abinitio cohesive energies and stresses [5, 6 |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 81 | Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler | ||
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Summary: Potfit: effective potentials from ab-initio data Peter Brommer and Franz G¨ahler Institut f... to #12;Potfit: effective potentials from ab-initio data 2 optimally reproduce a set of reference data... , or elastic constants, sometimes supplemented with ab-initio cohesive energies and stresses [5, 6 |
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Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart |
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Collection: Physics |
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| 82 | Francesco Sottile Ingenieur de Recherche, Ecole Polytechnique -Laboratoire des Solides Irradies | ||
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Summary: -on on BSE. 2007 San Sebasti´an Cecam-Psik School "Ab-initio Many-Body Theory". TDDFT and BSE Lectures. 2007... physics, at the atomic and electronic scale. · Electronic structure: ab initio methods for the ground... state: Density Functional Theory(DFT), Quantum Monte-Carlo (QMC); ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 83 | Halide adsorption on single-crystal silver substrates: dynamic | ||
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Summary: Halide adsorption on single-crystal silver substrates: dynamic simulations and ab initio density... potential with input from ab-initio DFT slab calculations: Surface Solution Lateral potential on surface #12 |
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Source: Rikvold, Per Arne - Department of Physics, Florida State University |
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Collection: Physics |
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| 84 | Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations | ||
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Summary: Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio... , using ab-initio, quantum simulations, in particular first principles molecular dynamics and Quantum |
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Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University |
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Collection: Computer Technologies and Information Sciences |
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| 85 | University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM | ||
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Summary: Speakers Joel Bowman (Emory University) "Ab initio-based full dimensional water dimer and trimer potentials... and on towards a general ab initio potential for water" Kenneth Jordan (University of Pittsburgh) Millard |
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Source: Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 86 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyani,1,2 | ||
|
Summary: theory GPT to transition-metal TM aluminides produces pair and many-body interactions that allow... separations in the absence of balancing many-body contributions. Even with this limitation, the GPT pair... numerical ab initio total-energy calculations using the Vienna ab ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 87 | A New Semiempirical Approach to Study Ground and Excited States of Metal Complexes in Biological Systems | ||
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Summary: ground and excited many-body potential energy surfaces for an arbitrary transition metal ion... of carbon monoxide. We test our method against high level ab initio calculations for a simple model system... ) interaction which, for the most part, is of the order of the error one performs in ab ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 88 | Relation between thermal expansion and interstitial formation energy in pure Fe and Cr | ||
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Summary: Conventional wisdom has it that the properties of Cr cannot be fitted by a many-body potential including only... Cauchy pressure, may be de- scribed by a classical EAM potential [2]. In our previous work, the many-body... the many body interaction for Fe and Cr in a consistent manner. We further refit our ... |
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Source: Haviland, David - Department of Physics, Royal Institute of Technology, Sweden; Royal Institute of Technology (Sweden), Department of Physics, Reactor Physics Program |
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|
Collection: Fission and Nuclear Technologies ; Materials Science |
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| 89 | JOURNALDE PHYSIQUEIV ColloqueC4, suppl6ment au Journal de Physique III,Volume 5, mai 1995 | ||
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Summary: -Tersoff potential, which allow chemicalreactions to occur through incorporationof a many-body term. This has allowed... , incorporatinga many-body empiricalpotential, and subsequentuse of the code to study detonationphenomena... of a repulsiveterm, a bonding term, and a non-bonding term. The many-body characteristicsof the ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 90 | Introduction Metal-oxide interfaces play an important role in the field of electronic | ||
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Summary: - oxide adhesion . In particular, further progress on ab-initio calculations is needed to improve our... , atomistic modeling is needed. (Many-body) Interatomic potentials of metals are relatively well... be described by empirical pair potentials including many body effects. To simulate various interaction |
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|
Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution, |
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Collection: Biology and Medicine ; Environmental Sciences and Ecology |
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| 91 | A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID | ||
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Summary: , PM3) and ab initio (about fifteen DFT and RHF basis sets). Bond length matrix mxn (m = number... structure was optimized using various methods. In general, ab initio bond lengths are closer to experimental... of ab initio and also methods of the same level of ... |
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Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas |
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Collection: Chemistry |
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| 92 | Ab initio phase diagram of ultracold 87 one-dimensional two-color superlattice | ||
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Summary: Ab initio phase diagram of ultracold 87 Rb in a one-dimensional two-color superlattice Felix... Darmstadt, Germany Abstract. We investigate the ab-initio phase diagram of ultracold 87 Rb atoms in an one... setup onto the parameters of the Bose-Hubbard model. This ab-initio ansatz allows us to express |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 93 | Gd(III) polyaminocarboxylate chelate: realistic many-body molecular dynamics simulations for molecular | ||
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Summary: 1 Gd(III) polyaminocarboxylate chelate: realistic many- body molecular dynamics simulations... . A theoretical analysis, based on fitting a fluctuating charges model on ab initio data, also indicates... of many-body effects for highly charged ions in polar solvents such as water.5,6 Among ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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| 94 | CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.CSAR Focus, Edition 4, January 2000.44444 TTTTTurururururing Pring Pring Pring Pring Probes the Earobes the Ear | ||
|
Summary: . Parameter-free ab initio techniques based on density functional theory (DFT) have recently made enormous... unnecessary.With ab initio molecular-dynamics methods (Car- Parrinello)4 , this is true for both liquids... , January 2000.66666 Figure 2 compares our ab ... |
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|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
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Collection: Physics ; Geosciences |
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| 95 | VOLUME 77, NUMBER 21 P H Y S I C A L R E V I E W L E T T E R S 18 NOVEMBER 1996 Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves | ||
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Summary: for invert- ing ab initio energy data to obtain parameter-free many- body potentials [12]. The inversion... for inverting cohesive energy curves to obtain many-body ef- fective interatomic potentials. By inverting ab... and then adjust parameters to fit a data- base ... |
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|
Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
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Collection: Materials Science ; Mathematics ; Physics |
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| 96 | All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins A. D. MacKerell, Jr.,*,, D. Bashford,, M. Bellott,, R. L. Dunbrack, Jr.,, J. D. Evanseck,, | ||
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Summary: account of limitations in the level of the ab initio theory being employed and the neglect of many-body... of many-body polarization leads to the ab initio interaction energy being underestimated and the minimum... surfaces supplemented with ab ... |
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Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University |
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Collection: Chemistry ; Computer Technologies and Information Sciences |
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| 97 | Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10 | ||
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Summary: and new challenges in ab initio nuclear structure and nuclear reactions" 2:00 pm Bira van Kolck "Harmonic... EFT: trapped atoms and nucleons" Tuesday, June 7 10:00 am Bruce Barrett "Ab initio shell model... systems: nuclei and the unitary Fermi gas" Thursday, June 9 10:00 am Stefano Gandolfi ... |
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|
Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test |
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Collection: Physics |
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| 98 | Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a | ||
|
Summary: numbers of abinitio electronicstructure calculations, which effectively sum the pair and manybody total... pseudopotential theory (GPT) to transitionmetal (TM) aluminides produces pair and manybody interactions... TM attraction at short separations in the absence of balancing manybody ... |
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|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 99 | Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a | ||
|
Summary: numbers of abinitio electronicstructure calculations, which effectively sum the pair and manybody total... pseudopotential theory (GPT) to transitionmetal (TM) aluminides produces pair and manybody interactions... TM attraction at short separations in the absence of balancing manybody ... |
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|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 100 | A molecular dynamics study of the hydration of lanthanum (III) and europium (III) including many- | ||
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Summary: for the lanthanide (III) hydration failed due to the lack of accurate representation of many-body effects. We present... ) and effective ion-water pair potentials based on ab initio calculations with polarizable continuum model... . These failures highlight the importance of many-body effects for highly ... |
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|
Source: Ecole Polytechnique, Centre de mathématiques |
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|
Collection: Mathematics |
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