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Sample search results for: ab initio many-body

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1 Zentrum fr Rechnergesttzte Forschungsmethoden in den
 

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;

  

Source: Hanke-Bourgeois, Martin - Institut für Mathematik, Johannes Gutenberg Universität Mainz

 

Collection: Mathematics

 
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)
 

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 ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
3 Ab initio calculations of off-diagonal hyperfine interaction in cesium A. Derevianko, M. S. Safronova, and W. R. Johnson
 

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 ...

  

Source: Johnson, Walter R. - Department of Physics, University of Notre Dame

 

Collection: Physics

 
4 Oak Ridge National Laboratory David E. Bernholdt,
 

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 ...

  

Source: Baumgartner, Gerald - Department of Computer Science, Louisiana State University; Ramanujam, J. "Ram" - Department of Electrical and Computer Engineering, Louisiana State University

 

Collection: Computer Technologies and Information Sciences

 
5 Supporting information for "A one-electron model for the aqueous electron that includes
 

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 ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University

 

Collection: Chemistry

 
6 246 List Of Abbreviations List Of Abbreviations
 

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 ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
7 Using a classical potential as an efficient importance function for sampling from an ab initio potential
 

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 ...

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
8 Ground-State Structure based on Realistic NN-Potentials H. Feldmeier, P. Krafft, T. Neff and R. Roth (GSI)
 

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 ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung; Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
9 Annu. Rev. Phys. Chem. 1997. 48:24370 Copyright c 1997 by Annual Reviews Inc. All rights reserved
 

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 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
10 An accurate analytic H 4 potential energy surface A. I. Boothroyd, P. G. Martin, and W. J. Keogh
 

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 ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
11 Nanoscience on High Performance Computers: From Methods to Codes to Applications
 

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 ...

  

Source: Lawrence Berkeley National Laboratory, Computational Research Division, Distributed Systems Department, Data Intensive Distributed Computing Group

 

Collection: Computer Technologies and Information Sciences

 
12 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

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 ...

  

Source: Farantos, Stavros C. - Foundation of Research and Technology, Hellas & Department of Chemistry, University of Crete

 

Collection: Chemistry

 
13 Computer Coupling of Phase Diagrams and Thermochemistry 31 (2007) 427 www.elsevier.com/locate/calphad
 

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 ...

  

Source: Burton, Benjamin P. - Ceramics Division, National Institute of Standards and Technology (NIST)

 

Collection: Materials Science

 
14 ShortRange Repulsive and Tensor Correlations in Nuclei T. Ne# and H. Feldmeier (GSI)
 

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 ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung

 

Collection: Physics

 
15 Short-Range Repulsive and Tensor Correlations in Nuclei T. Neff and H. Feldmeier (GSI)
 

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 ...

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung

 

Collection: Physics

 
16 Chem. Rev. 1994, 94, 1975-1997 1975 Many-Body Effects in Intermolecular Forces
 

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... ...

  

Source: Elrod, Matthew J. - Department of Chemistry and Biochemistry, Oberlin College

 

Collection: Chemistry

 
17 Knowledge discovery using data mined from Nuclear Magnetic
 

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, ...

  

Source: Narasayya, Vivek - Data Management, Exploration and Mining Group, Microsoft Research

 

Collection: Computer Technologies and Information Sciences

 
18 Real-space Green's Function Approach for Electronic, Optical and Vibrational Spectra
 

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

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
19 An accurate analytic HeH 2 potential energy surface from a greatly expanded set of ab initio energies
 

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 ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
20 INSTITUTE OF PHYSICS PUBLISHING MEASUREMENT SCIENCE AND TECHNOLOGY Meas. Sci. Technol. 16 (2005) 296301 doi:10.1088/0957-0233/16/1/039
 

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 ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University

 

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
 

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; ...

  

Source: Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences

 
22 A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1
 

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 ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
23 An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio energies
 

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 ...

  

Source: Boothroyd, Arnold - Canadian Institute for Theoretical Astrophysics, University of Toronto

 

Collection: Physics

 
24 Gilles Zerah Large scale parallel ab initio electronic structure
 

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 ...

  

Source: Knyazev, Andrew - Department of Mathematics, University of Colorado at Denver

 

Collection: Mathematics

 
25 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London; Price, G. David - Department Earth Sciences, University College London

 

Collection: Geosciences ; Materials Science ; Physics

 
26 Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry
 

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 ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University; Li, Yaohang - Department of Computer Science, Old Dominion University

 

Collection: Chemistry ; Computer Technologies and Information Sciences ; Physics

 
27 Collision and transport properties of RgCl,,2 P... and RgCl
 

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 ...

  

Source: Krems, Roman - Department of Chemistry, University of British Columbia

 

Collection: Physics ; Chemistry

 
28 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

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 ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
29 Interpolating Moving Least Squares Methods for Fitting Potential Energy Surfaces: Detailed Analysis of One-Dimensional Applications
 

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 ...

  

Source: Argonne National Laboratory, Mathematics and Computer Science Division (MCS)

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
30 Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on
 

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 ...

  

Source: Gong, Xingao - Department of Physics, Fudan University

 

Collection: Materials Science ; Physics

 
31 Introductory Training on Theoretical Spectroscopy
 

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 ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
32 ESTIMATION OF THE HYDROGENBOND LENGTHS TO H 3 O + AND H 5 O +
 

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 ...

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collection: Chemistry

 
33 hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
34 Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body theory methods
 

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 ...

  

Source: Freericks, Jim - Department of Physics, Georgetown University; Liu, Amy Y. - Department of Physics, Georgetown University

 

Collection: Physics

 
35 images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives
 

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 ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
36 letters to nature 172 NATURE |VOL 405 |11 MAY 2000 |www.nature.com
 

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 ...

  

Source: Price, G. David - Department Earth Sciences, University College London

 

Collection: Materials Science ; Geosciences

 
37 A Systematic Comparison of Pairwise and Many-Body Silica Potentials
 

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 ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
38 Present and Future Prospects of Protein Structure Prediction Sung-Joon Park Department of Chemistry, Faculty of Science, Kobe University
 

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 ...

  

Source: Takada, Shoji - Department of Biophysics, Kyoto University

 

Collection: Chemistry ; Biotechnology

 
39 Presented by Building Nuclei from the Ground Up
 

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 ...

  

Source: Oak Ridge National Laboratory Fossil Energy Program

 

Collection: Fossil Fuels

 
40 Vol. 42 (2011) ACTA PHYSICA POLONICA B No 34 AB INITIO NUCLEAR THEORY --PROGRESS AND
 

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

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

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
 

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 ...

  

Source: Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Physics ; Materials Science

 
42 Protein Structure Analysis Iosif Vaisman
 

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 ...

  

Source: Vaisman, Iosif - Bioinformatics and Computational Biology Program, School of Computational Sciences, George Mason University

 

Collection: Biotechnology

 
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
 

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 ...

  

Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign

 

Collection: Physics ; Materials Science

 
44 CS 374 Abhishek Rathod Prof. Serafim Batzoglou 12/02/2005
 

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 ...

  

Source: Batzoglou, Serafim - Department of Computer Science, Stanford University

 

Collection: Biotechnology ; Computer Technologies and Information Sciences

 
45 Using a classical potential as an ecient importance function for sampling from an ab-initio potential
 

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

  

Source: Schofield, Jeremy - Department of Chemistry, University of Toronto

 

Collection: Chemistry

 
46 Multi-Laser-Beam Open-Atmosphere Surface Coating Techniques Based on Precursor Excitation, Photodissociation and Controlled Cooling
 

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 ...

  

Source: Ragsdell, Kenneth M. - Design Engineering Center, University of Missouri-Rolla

 

Collection: Engineering

 
47 Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model
 

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 ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
48 Resolving the Optical Spectrum of Water: Coordination and Electrostatic Effects A. Hermann,1
 

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 ...

  

Source: Schmidt, Wolf Gero - Department Physik, Universität Paderborn

 

Collection: Materials Science

 
49 Physics of the Earth and Planetary Interiors 140 (2003) 101125 The properties of iron under core conditions from first
 

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 ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
50 Ab Initio Theory of Light-ion Reactions Petr Navratil1, Sofia Quaglioni1, and Robert Roth2
 

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... ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
51 Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2
 

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 ...

  

Source: Henley, Christopher L. - Department of Physics, Cornell University

 

Collection: Physics ; Materials Science

 
52 Curriculum Vitae of Michele Cascella, Ph.D. Present Address
 

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

  

Source: Cuendet, Michel - Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne

 

Collection: Biology and Medicine ; Chemistry

 
53 Delocalized and Correlated Wave Functions for Excited States in Extended Systems
 

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, ...

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
54 Beyond DFT-Landauer Quantum Transport: Ab Initio GW-NEGF
 

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 ...

  

Source: Giraud, Olivier - Laboratoire de Physique Théorique, Université Paul Sabatier

 

Collection: Physics

 
55 E#ective potentials for quasicrystals from abinitio data Peter Brommer # and Franz Gahler
 

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

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
56 Effective potentials for quasicrystals from ab-initio data Peter Brommer
 

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 ...

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
57 MRS BULLETIN VOLUME 32 NOVEMBER 2007 www/mrs.org/bulletin 913 Coupled Quantum
 

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 ...

  

Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University

 

Collection: Chemistry ; Materials Science

 
58 Rate constant for OH,,2 ... reaction
 

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 ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
59 Interatomic potential for silicon defects and disordered phases Joa~o F. Justo
 

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 ...

  

Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Materials Science ; Mathematics ; Physics

 
60 Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor GaAs
 

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 ...

  

Source: Ruan, Xiulin - School of Mechanical Engineering, Purdue University

 

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
 

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, ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
62 AUGUSTUS as ab initio method Mario Stanke
 

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 ...

  

Source: Foissac, Sylvain - Centre de Regulació Genòmica, Barcelona

 

Collection: Biotechnology

 
63 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
64 Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

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 ...

  

Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London

 

Collection: Chemistry ; Geosciences ; Materials Science

 
65 Dynamical mean field theory (DMFT) and applications
 

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 ...

  

Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien

 

Collection: Physics ; Materials Science

 
66 Bond-order potential for molybdenum: Application to dislocation behavior M. Mrovec,1,* D. Nguyen-Manh,2,
 

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 ...

  

Source: Vitek, Vaclav - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science

 
67 An adiabatic model for the photodissociation of CH3SH in the first ultraviolet absorption band
 

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 ...

  

Source: Butler, Laurie J. - Department of Chemistry, University of Chicago

 

Collection: Chemistry

 
68 NANOEXC2004 CONFERENCE Programme, Abstracts, and Participants List of the conference
 

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 ...

  

Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata

 

Collection: Materials Science ; Physics

 
69 Towards a microscopic description of nuclear reactions , H. Feldmeier1
 

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

  

Source: Neff, Thomas - Gesellschaft für Schwerionenforschung

 

Collection: Physics

 
70 Molecular simulation of the vapourliquid phase coexistence of neon and argon using ab initio potentials
 

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 ...

  

Source: Swinburne University of Technology, Centre for Molecular Simulation

 

Collection: Physics ; Computer Technologies and Information Sciences ; Chemistry

 
71 Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a
 

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

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
72 Chemical theory and computation ighlighting this issue of PNAS
 

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, ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
73 Study of the C(3P) + OH(X2) f CO(X1g +) + H(2S) Reaction: A Fully Global ab Initio
 

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 ...

  

Source: Honvault, Pascal - L’Institut UTINAM, Université de Franche-Comté

 

Collection: Chemistry

 
74 Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma
 

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

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
75 Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania;b and Mike Widoma
 

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

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
76 EPJ manuscript No. (will be inserted by the editor)
 

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. ...

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
77 Environment-dependent interatomic potential for bulk silicon Martin Z. Bazant and Efthimios Kaxiras
 

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 ...

  

Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Materials Science ; Mathematics ; Physics

 
78 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 1--5
 

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

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
79 Philosophical Magazine, Vol. 00, No. 00, DD Month 200x, 15
 

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

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
80 Potfit: e#ective potentials from abinitio data Peter Brommer and Franz Gahler
 

Summary:  Potfit: e#ective potentials from ab­initio data Peter Brommer and Franz G˜ahler 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

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics


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81 Potfit: effective potentials from ab-initio data Peter Brommer and Franz Gahler
 

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

  

Source: Gähler, Franz - Institut für Theoretische und Angewandte Physik, Universität Stuttgart

 

Collection: Physics

 
82 Francesco Sottile Ingenieur de Recherche, Ecole Polytechnique -Laboratoire des Solides Irradies
 

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); ­ ...

  

Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique

 

Collection: Materials Science

 
83 Halide adsorption on single-crystal silver substrates: dynamic
 

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

  

Source: Rikvold, Per Arne - Department of Physics, Florida State University

 

Collection: Physics

 
84 Princeton Institute for Computational Science (PICSciE) Colloquium: Materials Properties from ab-initio Simulations
 

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

  

Source: Singh, Jaswinder Pal - Department of Computer Science, Princeton University

 

Collection: Computer Technologies and Information Sciences

 
85 University of Maryland Symposium on Theoretical Chemistry 15 April 2009, 9:00 AM
 

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

  

Source: Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
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 ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
87 A New Semiempirical Approach to Study Ground and Excited States of Metal Complexes in Biological Systems
 

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 ...

  

Source: Berne, Bruce J. - Department of Chemistry, Columbia University

 

Collection: Physics ; Chemistry

 
88 Relation between thermal expansion and interstitial formation energy in pure Fe and Cr
 

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 ...

  

Source: Haviland, David - Department of Physics, Royal Institute of Technology, Sweden; Royal Institute of Technology (Sweden), Department of Physics, Reactor Physics Program

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
89 JOURNALDE PHYSIQUEIV ColloqueC4, suppl6ment au Journal de Physique III,Volume 5, mai 1995
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
90 Introduction Metal-oxide interfaces play an important role in the field of electronic
 

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

  

Source: Groningen, Rijksuniversiteit - Centre for Ecological and Evolutionary Studies, Department of Marine Benthic Ecology and Evolution,

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
91 A MOLECULAR AND QUANTUM MECHANICAL STUDY OF INDOLE-3-ACETIC ACID
 

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 ...

  

Source: Ferreira, Márcia M. C. - Instituto de Química, Universidade Estadual de Campinas

 

Collection: Chemistry

 
92 Ab initio phase diagram of ultracold 87 one-dimensional two-color superlattice
 

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

  

Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt

 

Collection: Physics

 
93 Gd(III) polyaminocarboxylate chelate: realistic many-body molecular dynamics simulations for molecular
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
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 ...

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collection: Physics ; Geosciences

 
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
 

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 ...

  

Source: Bazant, Martin Z. - Department of Mathematics, Massachusetts Institute of Technology (MIT); Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University

 

Collection: Materials Science ; Mathematics ; Physics

 
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,,
 

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 ...

  

Source: Li, Yaohang - Department of Computer Science, Old Dominion University; Straub, John E. - Department of Chemistry, Boston University

 

Collection: Chemistry ; Computer Technologies and Information Sciences

 
97 Nuclear Structure and Reactions (Quantum Monte Carlo, Lanczos Methods, Density Functional Methods), June 6 10
 

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 ...

  

Source: Washington at Seattle, University of - Department of Physics, Electroweak Interaction Research Group - Neutron Beta Decay Time Reversal Invariance Test

 

Collection: Physics

 
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 ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
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 ...

  

Source: Widom, Michael - Department of Physics, Carnegie Mellon University

 

Collection: Physics

 
100 A molecular dynamics study of the hydration of lanthanum (III) and europium (III) including many-
 

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 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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