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Sample search results for: ab initio self-consistent

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1 246 List Of Abbreviations List Of Abbreviations
 

Summary:  246 List Of Abbreviations List Of Abbreviations AIEMP Ab Initio Embedding Model Potential AIMP Ab... Space Self-Consistent Field CASSCF-d CASSCF with five active orbitals of mainly TM -3d char- acter... -Configurational Self-Consistent Field ME Many-Electron MP2 Second-Order ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
2 Kzlemnyek jegyzke Csonka Gbor Istvn MTA Doktori rtekezs Az rtekezs tmakrbl kszlt kzlemnyek jegyzke
 

Summary:  . 229 (1994) 191. III. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio study... (1994) 203. IV. Csonka, G. I., Loos, M., Kucsman, A, and Csizmadia, I. G., Ab Initio geometry... ., Prediction of geometrical changes in silatranes: an ab initio ...

  

Source: Csonka, Gábor István - Department of Inorganic and Analytical Chemistry, Budapest University of Technology and Economics

 

Collection: Materials Science ; Chemistry

 
3 Recent Developments in ab initio Thermodynamics
 

Summary:  Recent Developments in ab initio Thermodynamics D. ALFÈ,1 G. A. DE WIJS,2 G. KRESSE,3 M. J. GILLAN4... in the computation of the free energy. We show how ab initio methods have been used to calculate the melting... Chem 77: 871­879, 2000 Key words: ab initio; free ...

  

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

 

Collection: Physics ; Geosciences

 
4 Liste des publications A1. Ab initio study of the ammonia ion-ammonia reaction paths . N. Ben Amor, D. Maynau, F.
 

Summary:  Liste des publications A1. « Ab initio study of the ammonia ion-ammonia reaction paths ». N. Ben... . Ben Amor, J. Chem. Phys., 107, 6306 (1997). A4. « Size-Consistent Self-Consistent Configuration... . Evangelisti, D. Maynau, E. Rossi, Chem. Phys. Lett., 288, 348 (1998). A6. « Size-Consistent ...

  

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

 

Collection: Physics

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

Summary:  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 initio data well... points on the anion potential energy surface. Ab ...

  

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

 

Collection: Chemistry

 
6 Joshua Schrier Lin-Wang Wang
 

Summary:  /quantum well nanosystem. First principles density functional calculations typically involve finding self-consistent... , such as semiconductor nanocrystals, an approximate ab initio potential may be constructed by patching together local... charge motifs determined from self-consistent calculations on small ...

  

Source: Lee, Jason R. - Data Intensive Distributed Computing Group, Distributed Systems Department, National Energy Research Scientific Computing Center, Lawrence Berkeley National Laboratory

 

Collection: Computer Technologies and Information Sciences

 
7 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

 
8 Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions
 

Summary:  Efficient ab initio sampling methods in rate constant calculations for proton-transfer reactions... , 2000 is applied to an ab initio simulation of the proton transfer tautomerization reaction... covalent chemical bonds are formed or broken. In such instances, ab ...

  

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

 

Collection: Chemistry

 
9 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

 
10 GEOPHYSICAL RESEARCH LETTERS, VOL. 27, NO. 16, PAGES 2417-2420, AUGUST 15, 2000 Thermodynamic stability of Fe/O solid solution at
 

Summary:  , London WC1E 6BT, UK. Abstract. We present a new technique which allows the fully ab initio calculation... - erence models developed recently for the ab initio calcula- tion of the free energy of liquids... under Earth's core conditions, which earlier static 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

 
11 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

 
12 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

 
13 LOWDIN'S REMARKS ON THE AUFBAU PRINCIPLE AND A
 

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 ...

  

Source: Scerri, Eric - Department of Chemistry and Biochemistry, University of California at Los Angeles

 

Collection: Multidisciplinary Databases and Resources ; Chemistry

 
14 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

 
15 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

 
16 Knowledge discovery using data mined from Nuclear Magnetic
 

Summary:  cyberinfrastructure · Method ­ Solid State ab initio calculations ­ Nuclear Magnetic Resonance (NMR) ­ Support Vector... intensive work including simulation, ab initio and/or empirical calculations · Machine Learning (ML... input table Search Extract Doc source Solr Index Access Control figure formula ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
17 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

 
18 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:  Constructing ab initio force fields for molecular dynamics simulations Yi-Ping Liu, Kyungsun Kim, B... fields from ab initio quantum chemical data. In particular, we seek a general methodology... for constructing ab initio force fields that are ``chemically accurate'' ...

  

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

 

Collection: Physics ; Chemistry

 
19 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

 
20 Molecular fractionation with conjugate caps for full quantum mechanical calculation of proteinmolecule interaction energy
 

Summary:  mechanical ab initio interaction energy involving a macromolecule like protein is presented. In this scheme... peptides demonstrate that the MFCC method can give excellent ab initio interaction energies compared... ­molecule interaction energies by using fully quantum ab ...

  

Source: Zhang, John Z.H. - Department of Chemistry, New York University

 

Collection: Chemistry


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21 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

 
22 Band gap engineering in amorphous AlxGa1xN: Experiment and ab initio calculations
 

Summary:  codoped with Er for luminescence purposes, see Refs. 5 and 6. We applied an approximate self-consistent ab... Band gap engineering in amorphous AlxGa1ÀxN: Experiment and ab initio calculations Hong Chen... 3.27 eV a-GaN to 5.95 eV a-AlN have been synthesized. Ab ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
23 Ab Initio Insights on the Shapes of Platinum Nanocatalysts
 

Summary:  to ab initio results in a reasonably wide size in- terval. Moreover, the self-consistent lattice... Ab Initio Insights on the Shapes of Platinum Nanocatalysts Roman V. Chepulskii and Stefano... catalytic activ- ity.9 Despite attempts of ab initio ...

  

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

 

Collection: Materials Science

 
24 Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth
 

Summary:  Surface structure of MgO ''001...: Ab initio versus shell model Ye Li and David C. Langreth... ­1829~97!00624­3# I. INTRODUCTION MgO is an ionic crystal with the NaCl structure. There exist a number of ab initio... theoretical work, using both first­principles and shell­model approaches. We con­ ducted ...

  

Source: Langreth, David C. - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics

 
25 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

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

Summary:  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 ab-initio MD simulation. 2 Constant... no extra parameter is introduced. One can easily extend the above derivation to Ab-initio MD. In the ...

  

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

 

Collection: Materials Science ; Physics

 
27 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

 
28 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 20 (2008) 064207 (6pp) doi:10.1088/0953-8984/20/6/064207
 

Summary:  ) doi:10.1088/0953-8984/20/6/064207 Unraveling the structure of the h-BN/Rh(111) nanomesh with ab initio... of a single layer of h-BN on top of a Rh(111) surface are discussed in terms of an ab initio generated force... field approach as well as by direct ab initio ...

  

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

 

Collection: Physics ; Materials Science

 
29 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

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

Summary:  Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio... and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model... B. It can be seen that, in the case of an all-dipole system, this is equivalent to imposing the usual ...

  

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

 
31 Curvature in Conjugate Gradient Eigenvalue Computation with Applications to Materials and Chemistry Calculations
 

Summary:  is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to compute ab initio, using only the charge... of the approach on materials and chemical engineering. Several ab ...

  

Source: Edelman, Alan - Computer Science and Artificial Intelligence Laboratory & Department of Mathematics, Massachusetts Institute of Technology (MIT)

 

Collection: Computer Technologies and Information Sciences

 
32 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

 
33 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... with state-of-the-art ab initio and many-body theory methods. The ab initio calculations--where electrons... to the value 0.805 quoted for nearly three decades in the ...

  

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

 

Collection: Physics

 
34 Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
 

Summary:  Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core D... mixtures using ab initio techniques based on density functional theory DFT . The methods are designed... to give an ab initio approach to treating chemical ...

  

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

 
35 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

 
36 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  of hexagonal­close­packed iron are calcu­ lated by direct ab initio methods over a wide range of pressures... and temperatures relevant to the Earth's core. The ab initio calculations are based on density­functional theory... .10.+h 62.50.+p I. INTRODUCTION Ab­initio techniques based ...

  

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

 

Collection: Physics ; Geosciences

 
37 Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters
 

Summary:  initio calculations of Ochsenfeld [5]. In terms of the Ochsenfeld's SCF/ ECP (self-consistent... agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since ...

  

Source: Wang, Yayu - Department of Physics, Tsinghua University

 

Collection: Physics ; Materials Science

 
38 Tight binding description of the electronic response of a molecular device to an applied voltage
 

Summary:  recently studied as molecular wires or diodes. We use a self-consistent tight binding echnique which... provides results in good agreement with ab initio calculations and which may be applied to a large number... on tight binding (TB) or ab initio methods1 did not explicitly include the ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
39 MaterialsScienceandEngineeringDepartmentColloquium 4:00 p.m., monday, September 19, 2011
 

Summary:  for structure discovery. The first approach - based on evolutionary algorithms coupled to ab-initio relaxations... unifies polymer self-consistent field theory with classical density functional theory in order

  

Source: Shim, Moonsub - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

 

Collection: Materials Science

 
40 The ReaxFF Polarizable Reactive Force Fields for Molecular Dynamics Simulation of Ferroelectrics
 

Summary:  ab initio Quantum Mechanical (QM) calculations to derive a force field that accurately describes... are treated self-consistently. The charge on each atom is separated into a core, described as a Gaussian... to ab initio charge distributions on a representative set of finite clusters. ...

  

Source: Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Materials Science


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41 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

 
42 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... was the most popular, because it incorporated both ab initio and ...

  

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

 

Collection: Chemistry

 
43 Thermodynamics from first principles: temperature and composition of the Earths core
 

Summary:  al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ab initio calculations. The empirical potential... will assume that F is the unknown free energy of the ab ...

  

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

 
44 Elsevier Editorial System(tm) for Journal of Nuclear Materials Manuscript Draft
 

Summary:  : Title: Ab initio-based diffusion theory and tracer diffusion in Ni-Cr and Ni-Fe alloys Article Type... Ridge, TN 37831-6376 Dear Dr. Mansur: Enclosed is a paper titled "Ab initio-based diffusion theory... -7366 (fax) Julie.dehn.tucker@gmail.com Cover Letter #12;1 Ab ...

  

Source: Wisconsin at Madison, University of - Department of Engineering Physics, Computational Materials Group

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
45 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

 
46 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

 
47 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

 
48 Nearly Deterministic Methods for Optimising Protein Geometry Gundolf Schenk, Andrew Torda
 

Summary:  self consistency within this framework. State of the art Methods for ab initio protein structure... @zbh.uni-hamburg.de Aim We are interested in ·self consistent mean field methods and ·the protein structure prediction

  

Source: Kurtz, Stefan - Center for Bioinformatics, Universität Hamburg

 

Collection: Computer Technologies and Information Sciences

 
49 Nearly Deterministic Methods for Optimising Protein Geometry Gundolf Schenk, Andrew Torda
 

Summary:  self consistency within this framework. State of the art Methods for ab initio protein structure... @zbh.uni-hamburg.de Aim We are interested in ·self consistent mean field methods and ·the protein structure prediction

  

Source: Kurtz, Stefan - Center for Bioinformatics, Universität Hamburg

 

Collection: Computer Technologies and Information Sciences

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

Summary:  Theory" 22 Victor A. Popa "Band gaps in GW self-consistent calculations 23 Sampsa Riikonen "Ab-initio... 2004 8:50 Presentation and general announcements 9:00-9:40 R. W. Godby Self-consistency in GW... calculations of spectral and ground-state prop- erties 9:40-10:00 T. Kotani Quasi-particle self-consistent ...

  

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

 

Collection: Materials Science ; Physics

 
51 Systematic Validation and Improvement of Quantum Chemistry Methods for the Prediction of Physical and Chemical Properties
 

Summary:  -empirical Hamiltonians, wavefunction-based ab initio molecular orbital theory, and Density Functional Theory (DFT) while... and simple methodology called the "Approximate Self-Consistent Potential" (ASCP) that allows scientists... are intended to help "virtual measurements" supplant "calculated results." The results from ...

  

Source: Magee, Joseph W. - Experimental Properties of Fluids Group, Physical and Chemical Properties Division, National Institute of Standards and Technology

 

Collection: Chemistry

 
52 Solid State Nuclear Magnetic Resonance 27 (2005) 233241 Calculation of bridging oxygen 17
 

Summary:  in these compounds were also investigated by performing ab initio self-consistent field Hartree­Fock molecular... by performing ab initio self-consistent field molecular orbital calculations on silicate clusters (MO... parameters for bridging oxygen atoms in alkali ...

  

Source: Grandinetti, Philip J.- Department of Chemistry, Ohio State University

 

Collection: Chemistry ; Materials Science

 
53 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... .22 kcal/mol from their ab initio values, and conformational ...

  

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

 

Collection: Physics ; Chemistry

 
54 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... . Results of these calculations are compared with experimental and ab ...

  

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

 

Collection: Materials Science

 
55 Computer Physics Communications 118 (1999) 31133 www.elsevier.nl/locate/cpc
 

Summary:  Computer Physics Communications 118 (1999) 31133 www.elsevier.nl/locate/cpc Ab initio molecular... algorithm to extrapolate the electronic charge density in ab initio molecular dynamics runs is proposed... . The self-consistent charge density is decomposed in two parts, the first part is ...

  

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

 

Collection: Physics ; Geosciences

 
56 Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Sabas G. Abuabara
 

Summary:  for large scale computational modeling of sensitized TiO2-anatase surfaces are developed from ab initio... have been characterized at the ab initio level.30­34 While these previous quantum mechanical studies... multiple adsorbates, require large scale simulations beyond the limitations of purely ...

  

Source: Batista, Victor S.- Department of Chemistry, Yale University

 

Collection: Chemistry

 
57 Physics of the Earth and Planetary Interiors 152 (2005) 6777 The axial ratio of hcp iron at the conditions of the
 

Summary:  form 1 June 2005; accepted 3 June 2005 Abstract We present ab initio calculations of the high... from ab initio molecular dynamics simulations of hcp iron at the conditions of the inner core. We find... Keywords: Ab initio; Anisotropy; Core; Elasticity 1. ...

  

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

 

Collection: Geosciences ; Materials Science ; Physics

 
58 Accuracy of Side-Chain Prediction Upon Near-Native Protein Backbones Generated by Ab Initio
 

Summary:  ; energy minimi- zation; self consistent mean-field theory; torsion space; modeling INTRODUCTION The ab... Accuracy of Side-Chain Prediction Upon Near-Native Protein Backbones Generated by Ab Initio Folding... The ab initio folding problem can be ...

  

Source: California at Davis, University of - Computer Science Department, Computer Science Theory Laboratory; Huang, Enoch S. - Bioinformatics Program, Boston University; Levitt, Michael - Department of Structural Biology, Stanford University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biology and Medicine ; Biotechnology ; Computer Technologies and Information Sciences

 
59 12724 Phys. Chem. Chem. Phys., 2011, 13, 1272412733 This journal is c the Owner Societies 2011 Cite this: Phys. Chem. Chem. Phys., 2011, 13, 1272412733
 

Summary:  use the Vibrational Self-Consistent Field (VSCF) algorithm. The results are compared with liquid... of nonlinear vibrational spectroscopy in the C­H stretching range. In principle, detailed ab initio... -principles vibrational calculations. Simple ab initio calculations obtained within ...

  

Source: Potma, Eric Olaf - Department of Chemistry, University of California, Irvine

 

Collection: Chemistry

 
60 MAGNETIC RESONANCE IN CHEMISTRY, VOL. 34, 646-649 (1996) Ab Znitio Studies of the [AX] Spin Systems of cis-
 

Summary:  initio calculations for two isomers of N,F, .We apply the multi-configuration self- consistent field (MC... ,University of Oslo, P.O. Box 1033Blindern, N-0315 Oslo,Norway Ab initio calculations of all indirect spin... results is estimated and their values are compared with recent ...

  

Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo

 

Collection: Physics ; Chemistry


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61 Journal of Superconductivity: Incorporating Novel Magnetism ( C DOI: 10.1007/s1094800500528
 

Summary:  ­005­0052­8 Ab­initio Computation of Superconducting Properties of Elemental Superconductors and MgB 2 A... . Marques, 3 M. L ˜ uders, 4 and E. K. U. Gross 3 We present ab­initio predictions of superconducting... self­consistent solutions of Bogoliubov­de Gennes Kohn­Sham like equations, in­ volving exchange

  

Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin

 

Collection: Physics

 
62 Journal of Superconductivity: Incorporating Novel Magnetism ( C 2005) DOI: 10.1007/s10948-005-0052-8
 

Summary:  -005-0052-8 Ab-initio Computation of Superconducting Properties of Elemental Superconductors and MgB2 A... . L¨uders,4 and E. K. U. Gross3 We present ab-initio predictions of superconducting properties of some... of the nuclear N-body density matrix. These quantities are determined through self-consistent solutions

  

Source: Gross, E.K.U. - Fachbereich Physik, Freie Universität Berlin

 

Collection: Physics

 
63 Spectral and Fermi surface properties from Wannier interpolation Jonathan R. Yates,1,2 Xinjie Wang,3 David Vanderbilt,3 and Ivo Souza1,2
 

Summary:  to be performed with ab initio accuracy at low cost. In the Wannier representation, band gradients, effective... to existing ab initio methodologies: how to evaluate the first and possibly also the second k derivatives... of the energy bands at the Fermi level. Early work7 employed tight-binding TB ...

  

Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics ; Materials Science

 
64 Ab initio study of the phase separation of argon in molten iron at high pressures
 

Summary:  Ab initio study of the phase separation of argon in molten iron at high pressures S. Ostanin,1 D... the lower melting temperatures of Fe obtained from DAC experiments compared to those obtained from ab initio... : Ostanin, D., S. Alfe`, D. Dobson, L. Vocadlo, J. P. Brodholt, and G. D. Price (2006), ...

  

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

 
65 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

 
66 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

 
67 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

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

Summary:  Author's personal copy Ab initio calculations of thermal radiative properties: The semiconductor Ga... : GaAs Radiation Ab initio Calculation a b s t r a c t Spectral reflectance of GaAs from infrared (IR... ) to ultra-violet (UV) bands is predicted using ab initio cal- ...

  

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

 

Collection: Engineering ; Materials Science

 
69 Correlation energy contribution to cohesion in covalent Peter Fulde and Gernot Stollhoff
 

Summary:  is made between ab initio calculations done within a finite basis set of Gauss-type orbitals... is to discuss those ab initio type of calculations of the correlation contributions to cohesion. From them... are required for ab initio calculations of cohesive energies. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
70 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces
 

Summary:  Chapter 6 Ab-initio HRTEM simulations of {111} Ag-MgO interfaces In this chapter, first principle... of first principles calculations was carried 1 3,4 5 5 6 7 #12;Ab-initio HRTEM simulation of {111} Ag... and are therefore not suitable for the present comparison with Ab-initio HRTEM simulations. 3 4 3 11 12 13,14 15 4 3

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
71 Otto F. Sankey This volume honors Otto F. Sankey, Regents
 

Summary:  edition of FIREBALL, a local orbital, ab initio density functional code to compute the electronic... , and as a guide to others for solving the self-consistent Kohn­Sham equations and extracting interatomic forces... WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Dedication #12;he carried out one of the first ...

  

Source: Drabold, David - Department of Physics and Astronomy, Ohio University

 

Collection: Materials Science ; Physics

 
72 Ab Initio Calculations in a Uniform Magnetic Field Using Periodic Supercells Wei Cai and Giulia Galli
 

Summary:  simulations. In this Letter, we describe a formulation of self- consistent ab initio calculations within DFT... Ab Initio Calculations in a Uniform Magnetic Field Using Periodic Supercells Wei Cai and Giulia... (Received 22 September 2003; published 5 May 2004) We ...

  

Source: Cai, Wei - Department of Mechanical Engineering, Stanford University

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
73 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

 
74 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:  for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent... surfaces supplemented with ab initio results. The peptide backbone bonding parameters were optimized... the atomic charges, were determined by fitting ab initio ...

  

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

 
75 JOURNAL DE PHYSIQUE CoZZoque C6, suppze'ment au no 12, Tome 42, de'cembre 1981 page C6-649
 

Summary:  less symmetric displacement patterns and by applying the Hellrnan-Feynman theorem to the self-consistent... to ab initio evaluation of phonon frequencies in Si [Z]and GaAs [3J showed an astounding accuracy... and using the Berkeley ionic pseudopotential [4]the self-consistent charge densities were evaluated ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
76 Determination of the intermolecular potential energy surface for (HCl)2 from vibrationrotationtunneling spectra
 

Summary:  dimer system through fitting of ab initio points to an analytical model, then adjusting various terms... ­HCl interaction can roughly be divided into ab initio investigations, semiempirical methods which emphasize con... surfaces including ab initio models . Although ...

  

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

 

Collection: Chemistry

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

Summary:  was investigated using self-consistent force matching. Both pairwise and polarizable classical force fields were... developed systematically from ab initio density functional theory force calculations, allowing for a direct... enormous advances in computing technology have recently enabled researchers to perform ...

  

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

 

Collection: Physics ; Chemistry

 
78 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

 
79 Lasing in chaotic and random scattering media Hakan E. Tureci1
 

Summary:  : Application of the ab-initio self-consistent (AISC) laser theory to multi-mode chaotic and random lasing media... arbitrarily complex and open multi-mode lasers. Our approach [2-4], the Ab Initio Self-Consistent (AISC) laser... of ab initio ...

  

Source: Rotter, Stefan - Institut für Theoretische Physik, Technische Universität Wien

 

Collection: Physics

 
80 Theoretical calculation of Tc for lead (*) (**) A. D. Zdetsis, E. N. Economou (***)
 

Summary:  , within the Rigid Muffin Tin Approximation (RMTA), the quantity '1 using our self-consistent ab initio... Gyorffy, en utilisant nos calculs ab initio de structure de bande. La valeur calculée ainsi est la moitié... expérimentale. Abstract. 2014 Using our ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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81 Modern Physics Letters B, Vol. 16, Nos. 5 & 6 (2002) 187194 c World Scientific Publishing Company
 

Summary:  analytic method to obtain the interatomic potentials from the ab initio cohesive energy curves, and has... compounds with vir- tual lattice technique based on ab initio calculation. We suppose the potentials... -potentials of GaSb and GaAs based on ab initio cohesive ...

  

Source: Wang, Yayu - Department of Physics, Tsinghua University

 

Collection: Physics ; Materials Science

 
82 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

 
83 Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics
 

Summary:  Ab initio density-functional calculations in materials science: from quasicrystals over microporous... .1088/0953-8984/22/38/384205 Ab initio density-functional calculations in materials science: from quasicrystals over microporous... allowing us to bridge the gaps in the temperature, pressure, time and length ...

  

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

 

Collection: Physics ; Materials Science

 
84 Extreme hydrogen sensitivity of the transport properties of single-wall carbon-nanotube capsules Antonis N. Andriotis,1,
 

Summary:  are complemented by accurate ab initio calculations performed using the den- sity functional theory DFT based... GAUSSIAN 98 program.23 The ab initio method is used to calculate total energies of all the relaxed... details . Our ab initio calculations estimate the ...

  

Source: Srivastava, Deepak - Center for Nanotechnology, NASA Ames Research Center

 

Collection: Materials Science

 
85 Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers
 

Summary:  the induced dipoles are self-consistent and are consistent with a frozen ab initio wave function. Convergence... of the higher-level iterative procedure yields self-consistent induced dipoles and the ab initio wave function... the two-level self- ...

  

Source: Herbert, John - Department of Chemistry, Ohio State University; Krylov, Anna I. - Department of Chemistry, University of Southern California

 

Collection: Chemistry

 
86 Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison of ab initio calculations and high-energy electron diffraction measurements
 

Summary:  affect electron charge density in the interior area of nickel ions and whether the ab initio approaches... , the quality of ab initio approximations can be assessed on the basis of the agreement between experimental... on the choice of the basis functions. Calculations performed using the ...

  

Source: Zuo, Jian-Min "Jim" - Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign

 

Collection: Materials Science

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

Summary:  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 initio electronic structure calculations... . In addition, because ab initio calculations provide accurate ...

  

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

 

Collection: Chemistry

 
88 JOURNAL DE PHYSIQUE Colloque C6, supplgment au n012, Tome 42, ddcembre 1981
 

Summary:  JOURNAL DE PHYSIQUE Colloque C6, supplgment au n012, Tome 42, ddcembre 1981 SELF-CONSISTENT PHONON... calculation i n the self-consistent harmonio approximation were performed for temperature range 0 - 40 X... formulated self-consistent phonon approximation f o r the molecular crystals / l / we studied solid nitrogen

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
89 Weighted multibody expansions for computing stable structures of multiatom systems Veera Sundararaghavan* and Nicholas Zabaras
 

Summary:  space. 5 Calculation of MBE coefficients. Computed self- consistent ab initio calculations to compute... or self-consistent quantum mechanical calculations. Convergence characteristics of multibody expansions... expansion MBE , N-body potentials or, otherwise, cluster potentials10 con- ...

  

Source: Hui, Chung-Yuen - Department of Theoretical and Applied Mechanics, Cornell University; Zabaras, Nicholas J. - Sibley School of Mechanical and Aerospace Engineering, Cornell University

 

Collection: Engineering ; Materials Science

 
90 Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko
 

Summary:  Ab initio study of Tm-He interactions and dynamics in a magnetic trap A. A. Buchachenko Department... of Tm atoms in cold helium gas is investigated using ab initio interaction potentials between Tm 2 F... , this is one of only two comparisons of ab initio quantum ...

  

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

 

Collection: Physics ; Chemistry

 
91 Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories Anto^nio J. R. da Silva, John W. Pang, Emily A. Carter, and Daniel Neuhauser*,
 

Summary:  LETTERS Anharmonic Vibrations via Filter Diagonalization of ab Initio Dynamics Trajectories Anto... short-time correlation signal generated by ab initio molecular dynamics calculations. Our results show... that filter diagonalization can reduce significantly the necessary sampling time with an ...

  

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

 

Collection: Chemistry ; Materials Science

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

Summary:  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 with available ab initio data... in properties of specific materials. This has been ...

  

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

 

Collection: Materials Science

 
93 INTRODUCTION Knowing about the nature of the Earth's core lies at the heart
 

Summary:  introduce the essential ab initio techniques used in the most recent studies of Fe alloys [see also Stixrude... pressures, ab initio derived estimates of the composition of the core and its predicted thermal structure... properties of materials can be obtained by solving ...

  

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

 

Collection: Materials Science ; Geosciences

 
94 Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
 

Summary:  - conserving pseudopotential for use in the ab initio calcula- tions. A self-consistent solution for the all... Self-consistent embedding theory for locally correlated configuration interaction wave functions... fashion. The embedding potential is obtained self-consistently with respect to ...

  

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

 

Collection: Chemistry ; Materials Science

 
95 PHYSICAL REVIE%' B VOLUME 33, NUMBER 4 15 FEBRUARY 1986 Application of a general self-consistency scheme in the linear combination of atomic orbitals
 

Summary:  is to extend an ab initio pseudopotential LCAO scheme to full point- by-point self-consistency. Making use... PHYSICAL REVIE%' B VOLUME 33, NUMBER 4 15 FEBRUARY 1986 Application of a general self-consistency... present a general self-consistency procedure formulated in momentum space for ...

  

Source: Vanderbilt, David - Department of Physics and Astronomy, Rutgers University

 

Collection: Physics ; Materials Science

 
96 ccsd-00008626,version1-13Sep2005 AB-INITIO GUTZWILLER METHOD: FIRST APPLICATION
 

Summary:  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... of involved orbitals and using parameterized Hamiltonians (like Hubbard model) where the ab-initio aspect

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
97 Inner-Shell Excitation Spectroscopy of Polymer and Monomer Isomers of Dimethyl S. G. Urquhart, A. P. Hitchcock,*, A. P. Smith, H. Ade, and E. G. Rightor
 

Summary:  by ab initio self-consistent- field (SCF) calculations with explicit consideration of the core hole19... -1-7-8 -19.5 3-2-11-12 -41.5 a The molecular structures were obtained from an ab initio self- consistent... polymeric (XAS) form. ...

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University

 

Collection: Physics

 
98 An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers
 

Summary:  An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers... ; accepted 30 September 1994 A very accurate ab initio quartic force field for CH4 and its isotopomers... vibrational fre- quencies are reproduced very well using the ab ...

  

Source: Martin, Jan M.L. - Department of Organic Chemistry, Weizmann Institute of Science

 

Collection: Chemistry

 
99 J. Phys.: Condens. Matter 9 (1997) 43454364. Printed in the UK PII: S0953-8984(97)81908-X Tight-binding molecular dynamics simulations of
 

Summary:  of the alloy system is calculated using a newly developed tight-binding parametrization of ab initio band... - local binding in the lattice is compensated by pairwise repulsion to reproduce the ab initio total... on full parametrization of ab initio band structures. ...

  

Source: Tománek, David - Department of Physics and Astronomy, Michigan State University

 

Collection: Materials Science

 
100 Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan
 

Summary:  Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan... Received 30 January 2007; accepted 5 April 2007; published online 16 May 2007 Ab initio calculations... and liquid, and the ab initio melting curve is obtained by ...

  

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

 

Collection: Physics ; Geosciences


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