| Sample search results for: ab-initio many-body perturbation |
| 1 | 246 List Of Abbreviations List Of Abbreviations | ||
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Summary: Approximation LSDA Local Spin Density Approximation MBPT Many-body Perturbation Theory MCSCF Multi... 246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Initio Model Potential AFM Antiferromagnetic ANO Atomic Natural ... |
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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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| 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... contribution esti- mated to second order ... |
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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 | 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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| 5 | 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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| 6 | 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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| 7 | images/logoetsf Introduction Electron Energy Loss Spectroscopy Applications: Nanotubes and Graphene Perspectives | ||
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Summary: Approach System submitted to an external perturbation Vtot = -1 Vext Vtot = Vext + Vind E = -1 D Ab Initio... perturbation Vtot = -1 Vext Vtot = Vext + Vind E = -1 D Ab Initio calculations of electronic excitations... 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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| 8 | 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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| 9 | Collision and transport properties of RgCl,,2 P... and RgCl | ||
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Summary: cal- culations by Kellø and Sadlej in the framework of the many- body perturbation theory MBPT 35... 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 ... |
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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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| 10 | 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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| 11 | Introductory Training on Theoretical Spectroscopy | ||
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Summary: 's functions in many-body perturbation theory. The emphasys is on excited states theory and calculations... is to provide attendees with both the theoretical foundations and the knowledge about ab initio calculations... An ETSF training project: experience of an undergraduate student 10h00 - 10h10 ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 12 | 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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| 13 | 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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| 14 | 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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| 15 | 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... of gridpoints, as given by ab initio calculations on the perturbed and unperturbed conforma- tions and choose... and ab ... |
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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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| 16 | 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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| 17 | 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... -knowntriple-dipoleterm. ... |
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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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| 18 | 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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| 19 | NANOEXC2004 CONFERENCE Programme, Abstracts, and Participants List of the conference | ||
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Summary: -, two-, and zero-dimensional systems treated using many-body perturbation theory 9:40-10:00 R. Del Sole... and Many-Body Perturbation Theory: comparisons and com- binations 17:20-17:40 A. Marini A threepoint ManyBody... TDDFT as generated by the variational approach to ... |
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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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| 20 | 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... extensive, fully correlated multireference perturbative ab initio scheme. A complete description... are performed, one in which 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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| 21 | 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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| 22 | 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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| 23 | 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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| 24 | 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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| 25 | 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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| 26 | 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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| 27 | Importance Truncated No-Core Shell Model Institut fur Kernphysik, TU Darmstadt, Schlossgartenstr. 9, 64289 Darmstadt, Germany | ||
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Summary: many-body perturbation theory [2]. Starting from an initial approximation of the target state |ref... , Schlossgartenstr. 9, 64289 Darmstadt, Germany One of the most universal tools for the ab initio so- lution... of the nuclear many-body problem is the No-Core Shell Model (NCSM). It is ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 28 | Simulation of Ca2+ and Mg2+ Solvation Using Polarizable Atomic Multipole Potential Dian Jiao, Christopher King, Alan Grossfield, Thomas A. Darden, and Pengyu Ren*, | ||
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Summary: . The parameters in this model have been determined from an ab initio quantum mechanical calculation of dimer... may provide the basis for ion selection. Ab initio molecular dynamic simulations of ion solvation have... been reported.8-10 However, most of the ab initio ... |
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Source: |
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Collection: Chemistry ; Biology and Medicine |
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| 29 | Ionization Energies of Linear and Cyclic Polysilanes. Application of the Green's Function Method Coupled | ||
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Summary: as the zeroth approximation in the perturbation series. Unfortunately, at present the application of ab initio... ' theorem. Furthermore, the OVGF(AM1) results are of comparable quality to those of OVA and EPT ab initio... in the interpretation. A large number of theoretical methods and ... |
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Source: Apeloig, Yitzhak - Department of Chemistry, Technion, Israel Institute of Technology |
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Collection: Chemistry |
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| 30 | 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... and of the Many-Body Perturbation Theory for the bound exctions prob- lem (Phys. Rev. B 76, 161103 (2007... and R. Del Sole, Many-body perturbation theory ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 31 | 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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| 32 | Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers | ||
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Summary: initio calculations of weakly bound systems. The EFP Hamiltonian is pairwise; however, leading many-body... by a perturbation V^ of the ab initio Hamiltonian: The perturbation enters the one-electron part of the Hamil... is a computationally inexpensive alternative ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University; Krylov, Anna I. - Department of Chemistry, University of Southern California |
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Collection: Chemistry |
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| 33 | 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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| 34 | 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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| 35 | 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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| 36 | Lifetimes and transition dipole moment functions of NaK low lying singlet states: Empirical and ab initio approach | ||
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Summary: accurate empirical (R) data, as well as to carry out ab initio all-electron calculations using many-body... multipartitioning perturbation theory was used for ab initio all-electron transition moment calculations... field were carried out by the ... |
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Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 37 | Theoretical study of the hydrated Gd3+ ion: structure, dynamics and | ||
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Summary: . Phys. Chem. B 107, 5933 (2003)] that includes many-body polarization effects is used to describe... and the gadolinium ion. In this purpose accurate ab initio calculations have been performed on Gd3+ -H2O... with water molecules. Reference calculations, performed at relativistic ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 38 | Contribution (Poster) TNT2008 September 01-05, 2008 Oviedo-Spain | ||
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Summary: ) [3] as pseudopotential plus GW correction using the many-body perturbation theory included in ABINIT... . Finally, we theoretically consider the use of InAs QDs as emitters with the help of Ab initio calculations... coupling for both the classical empirical method (a) and Ab ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 39 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyani,1,2 | ||
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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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| 40 | 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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| 41 | EPJ manuscript No. (will be inserted by the editor) | ||
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Summary: of individual basis states can be constructed within many-body perturbation theory. Starting from a reference... 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 ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 42 | Permanent electric dipoles and -doubling constants in the lowest 1 states of RbCs | ||
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Summary: of the Hund's a-coupling scheme by means of the many-body multipartitioning perturbation theory. The ab initio... .u. in the framework of the Hund's a-coupling scheme 22 by means of the many-body multipartitioning perturbation theory... on the Stark induced e-f mixing ... |
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Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 43 | 3Reviews in Mineralogy & Geochemistry Vol. 71 pp. XXX-XXX, 2009 | ||
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Summary: be calculated in the framework of the QHA; in the "Ab Initio Phonons" section, we describe the DFPT approach... Properties from Ab Initio Quasi-Harmonic Phonons 3 C T k T V B D ( ) ( )= 1 12 5 3 4 3 where... by extensive numeric experience. Ab InItIo PHononS ... |
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Source: Giannozzi, Paolo - Dipartimento di Fisica, Università degli Studi di Udine |
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Collection: Physics |
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| 44 | Permanent electric dipoles in B 1 states of NaRb | ||
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Summary: 1 , and D 1 dipole moment functions (R) are calculated ab initio using the many body... initio electronic structure calculations of NaRb were performed by means of the many-body multipartition... of the lack of information about the relevant ... |
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Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 45 | Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum D. E. Segall* | ||
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Summary: Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum D. E... in this system and an ab initio calculation of the zero-temperature Peierls stress, which employs periodic... . Our ab initio value for the Peierls stress is over five ... |
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Source: Barr, Al - Computer Science Department, California Institute of Technology; California Institute of Technology, Center for Advanced Computing Research, Center for Simulation of Dynamic Response of Materials; Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology |
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Collection: Computer Technologies and Information Sciences ; Materials Science |
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| 46 | Roth and Navratil Reply: In the preceding Comment [1] Dean et al. criticize our calculations for the ground-state en- | ||
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Summary: the model space according to the total HO excitation energy Nmax , as done in the ab initio NCSM... by the authors of [1] lacks the above discussed features important for the nuclear many-body problem... the variational principle. The problem of a spurious center-of- mass contamination of the many-body ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 47 | Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics | ||
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Summary: Fock) exchange and many- body perturbation theories), permitting improved predictions of excitation energies... ) is based on many-body perturbation theory, also known as the GW method [29]. Within the GW approach... Ab initio density-functional ... |
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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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| 48 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma | ||
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Summary: ) aluminides produces pair and many-body interactions that allow efficient calculations of total... at short separations in the absence of balancing many-body contributions. Even... ab-initio total-energy calculations using VASP (Vienna Ab Initio Simulation ... |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 49 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma | ||
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Summary: ) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient... -TM attracti* *on at short separations in the absence of balancing many-body contributions... . Towards this end, we have performed numerical ab-initio total-energy calculations using VASP (Vienna |
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Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
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Collection: Physics |
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| 50 | Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a | ||
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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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| 51 | Transitionmetal interactions in aluminumrich intermetallics Ibrahim AlLehyani a;b and Mike Widom a | ||
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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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| 52 | Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model | ||
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Summary: Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model... to ab initio calculations of polarization responses. We discuss the fitting procedure, and specific... energetics. It also accurately reproduces many-body effects in many cases. We ... |
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Source: Berne, Bruce J. - Department of Chemistry, Columbia University |
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Collection: Physics ; Chemistry |
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| 53 | Provided for non-commercial research and educational use. Not for reproduction, distribution or commercial use. | ||
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Summary: copy 2.13 Theory and Practice The Ab Initio Treatment of High-Pressure and -Temperature Mineral... of materials using ab initio-based techniques, with the description limited to minerals under the relatively... high pressure and temperature ab initio calculations ... |
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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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| 54 | 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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| 55 | Towards ab initio structure and response calculations across the nuclear chart 1 | ||
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Summary: Towards ab initio structure and response calculations across the nuclear chart 1 P Papakonstantinou... realistic NN interactions as well, both local and non-local. Various many-body methods can be employed... operators acting on simple many-body states. For heavier nuclei, one depends upon mean-field ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 56 | Many-body effects on the electronic and optical properties of Si nanowires | ||
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Summary: #12;Many-body effects on the electronic and optical properties of Si nanowires from ab initio... of the latest develop- ments in the theory. In this paper, we review the general ab initio many-body theory... . Palummo et al.: Many-body effects on ... |
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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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| 57 | Ab Initio Study of 40 Ca with an Importance Truncated No-Core Shell Model | ||
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Summary: for the importance of individual basis states constructed by means of many-body perturbation theory. Only... on the importance of individual basis states ob- tained from many-body perturbation theory. We use this im- portance... . This, as we propose in this Letter, can be done using ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 58 | Ab initio molecular-dynamics study of the structural and transport properties of liquid germanium | ||
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Summary: Ab initio molecular-dynamics study of the structural and transport properties of liquid germanium R... , Ohio 43210 Received 23 September 1996 We describe the results of ab initio molecular... , whereas the actual many-body potential for l-Ge depends on both. An alternative approach is to ... |
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Source: Stroud, David - Department of Physics, Ohio State University |
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Collection: Physics ; Materials Science |
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| 59 | Correlated Realistic Two-Body Interactions and the Tjon Line , H. Feldmeierc | ||
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Summary: evident. Ab initio solutions of the nuclear many-body problem for p-shell nuclei, e.g. in the framework... transformation of the many- body Hamiltonian involving kinetic energy T and bare two- body potential V using... . Those are an ideal starting point for dif- ferent ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 60 | Iron at Earth's core conditions from first principles calculations Dario Alf`e | ||
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Summary: London, Gower Street, London, WC1E 6BT, U.K June 4, 2010 Abstract Ab initio techniques, mainly based... cases as complementary to experiments. Here I will describe some applications of ab-initio techniques... , and I will describe how using the molecular dynamics technique, coupled with ab-initio calculations |
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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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| 61 | DEVELOPMENT OF GLUE-TYPE POTENTIALS FOR THE AlPb SYSTEM: PHASE DIAGRAM CALCULATION | ||
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Summary: ÐEmpirical many-body potentials of the glue-type have been constructed for the Al±Pb system using the ``force... generated using ultrasoft pseudopotentials in conjunction with ab initio molecular statics simulations... Science Ltd. All rights reserved. Keywords: Ab initio calculation; ... |
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Source: Adams, James B - Department of Chemical and Materials Engineering, Arizona State University |
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Collection: Materials Science |
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| 62 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
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Summary: PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the 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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| 63 | Electronic Excitations in Carbon Nanostructures: Building-Block Approach | ||
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Summary: -Block Approach #12;Ab-Initio Calculations for Graphene full ab-initio calculations 1. ground-state calculation... -code: www.dp-code.org; V. Olevano, et al., unpublished. R. Hambach Building-Block Approach #12;Ab-Initio... Calculations for Graphene full ab-initio calculations 1. ground-state calculation gives ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 64 | Collective Excitations in Nanostructures: Towards Spatially-Resolved EELS | ||
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Summary: -Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations #12;Outline Introduction Electron... Normal-Mode Decomposition Spatially-Resolved EELS: Graphene Towards Ab-Initio Calculations Introduction... #12;Ab-Initio Calculations ab initio calculations (DFT, RPA) ... |
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Source: Botti, Silvana - Laboratoire des Solides Irradiés, École Polytechnique |
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Collection: Materials Science |
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| 65 | Weighted multibody expansions for computing stable structures of multiatom systems Veera Sundararaghavan* and Nicholas Zabaras | ||
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Summary: MBEs are improved by weighting energies obtained from various truncations of many-body expansions... expansion MBE , N-body potentials or, otherwise, cluster potentials10 con- structed from ab initio... -dimensional configurational space, we try to build a smooth function that maps clusters to ab ... |
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Source: Hui, Chung-Yuen - Department of Theoretical and Applied Mechanics, Cornell University; Zabaras, Nicholas J. - Sibley School of Mechanical and Aerospace Engineering, Cornell University |
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Collection: Engineering ; Materials Science |
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| 66 | Vol. 18, No. 3, 2008, Nuclear Physics News 3 The views expressed here do not represent the views and policies of NuPECC except where explicitly identified. | ||
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Summary: description of the complexities of strongly interacting many-body phys- ics. Too much was being asked... cluster algorithms in computational many- body theory; we recently organized a program on applications... calculations are beginning to be pursued. In nuclear structure, ab initio ... |
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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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| 67 | Belo Horizonte Rio de Janeiro | ||
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Summary: -particle ~ 1 eV k E CB VB Electron-electron (self-energy) Partial cancellation of many-body e-e and e-h effects... ;· Ab initio calculations of excitons in SWNTs are restricted to small-diameter tubes: Spataru et al... U -= + = Both Gaussian and Whittaker functions fit well the ab initio ... |
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Source: Billinge, Simon - Department of Physics and Astronomy, Michigan State University |
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Collection: Materials Science |
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| 68 | ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION | ||
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Summary: for many-body effects like the LDA+DMFT of Ref. [10] from the ab-initio levels or that can have an orbital... ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION TO PLUTONIUM J... matrix approach to Gutzwiller method, we present a formalism to treat ab-initio multiband Tight |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 69 | Melting curve of tantalum from first principles S. Taioli,1 C. Cazorla,2,3 M. J. Gillan,2,3 and D. Alf1,2,3 | ||
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Summary: is still a challenge for theory, due to the difficulty of taking fully into account the complex many-body... solve many-body problems for a variety of metals, including transition metals,8,9 under extreme condi... for the difference be- tween the ab initio and the empirical potentials. This ap- proach, which ... |
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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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| 70 | 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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| 71 | INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 12 (2004) 10171029 PII: S0965-0393(04)80080-9 | ||
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Summary: -centred cubic metals, aluminium and copper, is studied and empirical many-body potential results are directly... compared with ab initio electronic structure calculations. An analysis of stressdisplacement, atomic... to ab initio calculations. Empirical potentials allow for faster ... |
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Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania |
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Collection: Materials Science ; Physics |
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| 72 | John M. Herbert May 2011 Department of Chemistry Voice: (614) 292-6851 | ||
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Summary: . Herbert and M. Head-Gordon. Accuracy and limitations of second-order many-body perturbation theory... in both · Graduated summa cum laude, with honors (4.0 GPA) · Thesis: Ab initio vibrational... that includes many-body electronwater polarization: Bulk equilibrium structure, ... |
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Source: Herbert, John - Department of Chemistry, Ohio State University |
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Collection: Chemistry |
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| 73 | Experimental and theoretical studies of doublings and permanent electric dipoles in the low-lying 1 | ||
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Summary: of the many-body multipartitioning perturbation theory of potential energy curves, permanent dipole... is supported by ab initio electronic structure calculations performed for the 13 1 states of NaCs by means... present a background of the method, experimental details, and re- sults. The ... |
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Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 74 | Eur. Phys. J. D 35, 207216 (2005) DOI: 10.1140/epjd/e2005-00078-8 THE EUROPEAN | ||
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Summary: )). In this many-body perturbation theory sense ADC(2) is a second order and EOM-CCSD is a third order scheme. Both... state of HCCCN- are studied separately using high level ab initio methods. Predictions for the geometry... a diabatic model potential to the ab ... |
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Source: Simons, Jack - Department of Chemistry, University of Utah |
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Collection: Chemistry |
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| 75 | Table des mati`eres Introduction 5 | ||
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Summary: structures par dynamique mol´eculaire ab initio 83 4.1 D´etails des simulations... . . . . . . . . . . . . . . . . . . . . . . . . . . 124 5.3 Affinement par DM ab initio de la structure d'une surface . . . . . . . . . . . 127 5.3.1 Pr... ab initio . . . . . . . . ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 76 | Many-body potentials and dynamics based on diatomics-in-molecules: Vibrational frequency shifts in ArnHF (n 112,62) clusters | ||
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Summary: Many-body potentials and dynamics based on diatomics-in-molecules: Vibrational frequency shifts... that limited basis diatomics-in-molecules type potentials may serve as an accurate representation of many-body... and covalent configurations is calibrated by reference to an ab initio surface of the ArHF dimer, ... |
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Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine |
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Collection: Chemistry |
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| 77 | Ab initio theory of phase transitions and thermoelasticity of minerals | ||
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Summary: Ab initio theory of phase transitions and thermoelasticity of minerals ARTEM R. OGANOV* , JOHN P... zone (400670 km), lower mantle (6702891 km); core (28916371 km): outer core Ab initio theory... the Fe-rich composition and presence of light elements (the atomic mass of Fe is 55.8). ... |
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Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook |
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Collection: Materials Science ; Physics |
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| 78 | RPA and ERPA with Correlated Realistic NN Interactions P. Papakonstantinou, N. Paar, H. Hergert, R. Roth | ||
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Summary: Operator Method (UCOM) pro- vides a powerful scheme for carrying out ab initio nu- clear structure... calculations [1, 2, 3, 4]. In particular, it makes it possible to combine numerically affordable many- body... in conjunction with other realistic (local or non-local) NN interactions, as well as with ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 79 | Benchmarking VUCOM in the No-Core Shell Model and P. Navratil2 | ||
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Summary: ), which provides an essen- tially exact solution of the quantum many-body problem [1]. However, to cover... the nuclear chart beyond the p-shell one has to resort to approximate many-body schemes. In contrast... perturbation theory or RPA ring sum- mations to include long-range correlations [3]. Here we employ the ... |
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Source: Roth, Robert - Institut für Kernphysik, Technische Universität Darmstadt |
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Collection: Physics |
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| 80 | LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A | ||
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Summary: LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A PHILOSOPHER'S VIEW OF AB INITIO QUANTUM CHEMISTRY... and in particular his analysis of rigorous error bounds in ab initio calculations (Löwdin, 1965). I later discovered... . General approach of this study and ab initio ... |
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Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles |
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Collection: Multidisciplinary Databases and Resources ; Chemistry |
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| 81 | Potential energy surfaces for the 3 A electronic states of the | ||
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Summary: @latech.edu b E-mail: kipeters@wsu.edu #12;2 ABSTRACT We report ab initio calculations at the MRCI+Q/CBS level... O-H-Cl geometry. Details of the ab initio calculations, the fitting procedure, and characterization... respect or the other (see below). The 3 A PES reported here is based on more extensive ... |
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Source: Ramachandran, Bala (Ramu) - Chemistry Program, Louisiana Tech University |
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Collection: Chemistry |
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| 82 | Energy and radiative properties of the low-lying NaRb states A. Zaitsevskii, S. O. Adamson, E. A. Pazyuk, and A. V. Stolyarov | ||
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Summary: 46, I-44100, Ferrara, Italy Received 6 October 2000; published 13 April 2001 Many-body... for both 23 Na85 Rb and 23 Na87 Rb isotopomers. The relevant MPPT ab initio matrix elements and energy... initio calcula- tions performed in 9 by the multipartitioning perturbation theory MPPT ... |
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Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 83 | 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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| 84 | 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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| 85 | 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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| 86 | This dissertation presents the results of theoretical investigations of the electron distribu-tion in crystals. Electronic and magnetic properties can be investigated using the theory | ||
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Summary: correlation. This can be improved with the use of many body perturbation theory. In this thesis we employ... of advanced ab initio quantum chemical methods that accu- rately describe the electron distribution... in this material. Ab initio ... |
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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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| 87 | VOLUME 79, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 1 SEPTEMBER 1997 Ab initio Study of PT-Odd Interactions in Thallium Fluoride | ||
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Summary: , and require an accurate treatment of rela- tivistic and many-body effects for their interpretation. Ab initio... VOLUME 79, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 1 SEPTEMBER 1997 Ab initio Study... , Clarendon Laboratory, Parks Road, Oxford OX1 3PU, United Kingdom (Received 4 ... |
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Source: Chantler, Christopher T. - School of Physics, University of Melbourne |
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Collection: Materials Science ; Physics |
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| 88 | phys. stat. sol. (a) 175, 71 (1999) Subject classification: 73.20.At; 68.35.Bs; 78.66.Fd; S7.12 | ||
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Summary: of the geometry have been done with ab-initio methods by Bertoni and colleagues [14], whereas optical proper- ties... with experiments and with other ab initio calculations [5]. After hydrogen deposition, on the other hand... from the gap region (Fig. 2b). In agreement with previous ab-initio calculations ... |
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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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| 89 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
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Summary: ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ... |
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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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| 90 | Introduction and overview Scientific reports on the research fields | ||
|
Summary: -Fock) exchange, many-body perturbation theories and theories for describing strong electron correlations... . The implementation of hybrid functionals and of many-body perturbation theory in the VASP code has opened new fields... , and between the time covered by even longest possible ... |
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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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| 91 | Publications -Robert Hammerling 1. R.Hammerling | ||
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Summary: properties of FeCo nanoclusters on Cu(100): Ab initio calculations Phys. Rev. B 75, 245432 (2007) Year 2006 1... : Ab initio theory versus experiment, Phys. Rev. B 68, 092406 (2003) 2. R. Hammerling, J. Zabloudil... Publications - Robert Hammerling Year 2008 1. R.Hammerling TDDFT - Generalized kick ... |
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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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| 92 | 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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| 93 | Permanent electric dipoles and -doubling constants in the lowest 1 states of RbCs | ||
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Summary: by means of the many-body multipartitioning perturbation theory (MPPT). The ab initio d(R) estimates... [22] by means of the many-body multipartitioning perturbation theory (MPPT) [24, 25]. In order... )1 state of the 85 Rb133 Cs molecule, as well as the ... |
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Source: Auzinsh, Marcis - Department of Physics, University of Latvia |
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Collection: Physics |
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| 94 | C3.3 (W. Klopper) [C3.3:1] H. Fliegl, C. Httig, and W. Klopper, Coupled-cluster response theory with linear- | ||
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Summary: . Klopper, Many-body perturbation theory and coupled-cluster methods with Slater-type geminals, Symposium... .P. Tew, W. Klopper, and T. Helgaker, Electron correlation: The many-body problem at the heart... , 11242 (2007) [C3.3:23] T. Pankewitz and W. Klopper, Ab initio modeling of methanol ... |
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Source: Busch, Kurt - Department of Physics, Univ. Karlsruhe |
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Collection: Physics ; Materials Science |
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| 95 | Dislocation core energies and core fields from first principles Emmanuel Clouet,1, 2 | ||
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Summary: Lille 1, 59655 Villeneuve d'Ascq, France (Dated: February 9, 2009) Ab initio calculations in bcc iron... modeling thus better reproduces the atom displacements observed in ab initio calculations. Including... . This is even more crucial for ab initio calculations ... |
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Source: Ecole Polytechnique, Centre de mathématiques |
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Collection: Mathematics |
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| 96 | PHILOSOPHICAL MAGAZINE, 2003, VOL. 83, NO. 4, 415438 Atomistic modelling of TiAl | ||
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Summary: with various ab-initio calculations. Importantly, we find that this potential is transferable to the different... is inclusion of a many-body central force repulsive interaction that approximates the environmen- tally... , hcp and fcc (58 meV atomÀ1 according to an ab-initio fully linear augmented plane-wave (FLAPW) value |
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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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| 97 | 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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| 98 | Ab initio calculation of second-harmonic-generation at the Si,,100... surface Bernardo S. Mendoza* | ||
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Summary: Ab initio calculation of second-harmonic-generation at the Si,,100... surface Bernardo S. Mendoza... . For this reason, ab initio approaches, where the electronic structure is consistently calculated within DFT- LDA... in the reflectance anisotropy of Si 100 .8 In this paper we apply the ... |
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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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| 99 | Electronic excitations, spectroscopy and | ||
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Summary: formalism, known as many-body quantum- field theory (MBQFT), more frequently named many-body perturbation... is more known as many-body perturbation theory (MBPT). Sometime later it was however re- alized... as perturbation the complicated ... |
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|
Source: Canet, Léonie - Laboratoire de Physique et Modélisation des Milieux Condensés, Université Joseph Fourier |
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Collection: Physics |
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| 100 | 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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