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Sample search results for: ab initio total-energy

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1 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

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

Summary:  - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... simulations, then, pro- vided the differences between reference and ab initio total- energy functions... N) the ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  - erence and ab initio total-energy functions.11a Electronic mail: l.vocadlo@ucl.ac.uk JOURNAL OF CHEMICAL... simulations, then, pro- vided the differences between reference and ab initio total- energy functions... N) the ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
4 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:  -power and harmonic ab initio total energies. We stress that the choice of reference system affects only... schemes for ab-initio total-energy calculations us- ing a plane-wave basis set. Phys. Rev. B 5454545454... . Parameter-free ab ...

  

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

 

Collection: Physics ; Geosciences

 
5 VOLUME 82, NUMBER 6 P H Y S I C A L R E V I E W L E T T E R S 8 FEBRUARY 1999 Ab Initio Based Tight-Binding Hamiltonian for the Dissociation of Molecules at Surfaces
 

Summary:  and in twelve 106 ab initio total energy calculations are required. Con- sequently, an intermediate step... to accurately reproduce an ab initio PES, but also needs only a moderate number of input total energies... it is ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

 
6 AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES
 

Summary:  , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... are described in the publications of its authors. 1,2 We have performed ab initio total energy calculations... ...

  

Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group

 

Collection: Physics

 
7 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

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

Summary:  by identify- ing U0 and U1 as the ab initio total energy functions UAI Fe and UAI Fe/O of the pure-Fe and O... iterative schemes for ab-initio total-energy calculations using a plane-wave basis set', Phys. Rev. B, 54... , London WC1E 6BT, UK. Abstract. We present a ...

  

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

 
9 International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482
 

Summary:  density-functional ab initio total- energy calculations into its algorithm. This approach is expected... -functional ab initio total-energy calculation software, SIESTA. #12;474 S. Jun et al. ground state energy... initio ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
10 24 Septenber 1999 Z .Chemical Physics Letters 311 1999 241247
 

Summary:  in our laboratory 6,7 w xsome time ago using an empirical 8 and an ab initio w x9 potential energy... to the ab initio surface. Recently, extended quantum-mechanical calcula- w xtions were carried out by Guo... . Comparison of the spectroscopic potential of Kauppi and Halonen 13 solid lines with the ...

  

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

 

Collection: Chemistry

 
11 1999 Macmillan Magazines Ltd The melting curve of iron
 

Summary:  and isothermally switching from the reference total- energy function Uref to the ab initio total energy U... the inverse-power and harmonic ab initio total energies. Speci®cally, if ...

  

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

 
12 Thermodynamic processes of Si-interstitial clusters Jeongnim Kim,1
 

Summary:  Figure 1 presents the stability trends of interstitial clusters predicted by ab initio total energy... ]. Total energy calculations using ab initio potentials can quantify the formation energies with respect... ...

  

Source: Wilkins, John - Department of Physics, Ohio State University

 

Collection: Materials Science ; Physics

 
13 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

 
14 Complementary approaches to the ab initio calculation of melting properties
 

Summary:  -structure errors, i.e., imperfections in the calcula- tion of the ab initio total energy UAI at each set of nuclear... -energy approach the total energy of the reference model does not have to agree exactly with 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

 
15 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

 
16 PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches
 

Summary:  run ab initio total-energy calculations for these snapshots using the VASP package.26,27 We employ... PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab ...

  

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

 

Collection: Physics ; Geosciences

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

Summary:  initio total energies in multiple lattices. In order to further compare the present and previous pair... the pseudopotential total energies of NaCl crystals in B1, B3, and two P4/mmm structures. Based on the pair potentials... agreement with the calculations by previous empirical ...

  

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

 

Collection: Physics ; Materials Science

 
18 R.M. Valladares et al. / Materials Science and Engineering B37 (1996) 247-250 247 Theoretical Studies of Implanted Muons in Organic Magnets
 

Summary:  complicated molecular structure. We have performed semi-empirical and ab initio density functional... -PYNN). We have also repeated the simulations for p-PYNN using ab initio density functional theory... of the wavefunctions along the atomic trajectory [11]. We expect this technique to be less accurate than ...

  

Source: Fisher, Andrew - Department of Physics and Astronomy, University College London

 

Collection: Physics ; Materials Science

 
19 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

 
20 Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2
 

Summary:  Ab-initio Study of the Diffusion Coefficients in Fe-based Liquids Miguel Fuentes-Cabrera1,2 , Don... of Science, Bratislava, Slovakia ABSTRACT With atomistic force fields derived from ab-initio energies... . For this we have initiated the following plan: atomistic force fields will be developed to mimic ab-initio

  

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

 

Collection: Physics


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21 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

 
22 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

 
23 The ab initio Simulation of the Earth's Core Author(s): D. Alfe, M J. Gillan, L. Vocadlo, J. Brodholt, G. D. Price
 

Summary:  switching from the reference total-energy function, Uref, to the ab initio total energy, U. This switching... for ab initio total-energy calcula- tions using a plane-wave basis set. Phys. Rev. B 54, 11 169-11 186... The ...

  

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

 

Collection: Chemistry ; Geosciences

 
24 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  . Trans. R. Soc. Lond. A (2002) #12;The ab initio simulation of the Earth's core 1231 the total energy, we... and isothermally switching from the reference total-energy function, Uref, to the ab initio total ...

  

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

 
25 Structure and dynamics of liquid iron under Earth's core conditions Research School of Geological and Geophysical Sciences, Birkbeck College and University College London,
 

Summary:  system, then its total energy U0 must closely resemble the ab initio total energy U. This means... also Ref. 39 . We calculate the total energies of an perfect hcp Fe crystal in two ways: in the first... value of the c/a ...

  

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

 

Collection: Physics ; Geosciences

 
26 Materials Science and Engineering A xxx (2004) xxxxxx The role of ab initio electronic structure calculations in
 

Summary:  Materials Science and Engineering A xxx (2004) xxx­xxx The role of ab initio electronic structure... . © 2004 Elsevier B.V. All rights reserved. Keywords: Ab initio electronic structure calculations... their physical properties, can be determined accurately by ab ...

  

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

 

Collection: Materials Science

 
27 Thermodynamics of hexagonalclosepacked iron under Earth's core conditions
 

Summary:  on a tight­binding represen­ tation of the total energy, but this was parameterised using extensive ab initio... ) and the double gradient of the ab initio total energy is evaluated with all atoms at their perfect... mimics ...

  

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

 

Collection: Physics ; Geosciences

 
28 Iron under Earth's core conditions: Liquid-state thermodynamics and high-pressure melting curve from ab initio calculations
 

Summary:  initio total energies of these configurations calculated with the different k point samplings... from ab initio calculations D. Alfe`,1,2 G. D. Price,1 and M. J. Gillan2 1 Research School... April 2002 Ab initio techniques based on density ...

  

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

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

Summary:  .pondaven@univ-brest.fr). ................................................................. Constraints on the composition of the Earth's core from ab initio calculations D. AlfeÁ*, M. J. Gillan² & G. D... that a fully ab initio calculation of mÄ l X and mÄ s X is achievable for S. If we can obtain ...

  

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

 

Collection: Materials Science ; Geosciences

 
30 Modeling the dissociation and ionization of a sputtered organic molecule
 

Summary:  molecular dynamics and ab initio calculations to gain insight into the ionization and fragmentation... principles. Nevertheless classical MD can provide structural data, which can be used in ``ab initio... in detail elsewhere [2]. The total energies of the TPN ...

  

Source: Garrison, Barbara J.- Department of Chemistry, Pennsylvania State University

 

Collection: Chemistry ; Materials Science

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

Summary:  An accurate analytic He­H 2 potential energy surface from a greatly expanded set of ab initio... to be acces­ sible experimentally. A new set of 23 703 ab initio energies was computed, for He­H 2 geometries... He­H 2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

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

 

Collection: Physics

 
32 Rustam Z. Khaliullin University of Zrich
 

Summary:  using Newton`s equation of motion 105-109 cycles! #12;Evaluation of the potential energy Ab initio... Alternatives? Combine the accuracy of an ab initio description of a PES with the computational efficiency... Atomic Energies S S S Total Energy Atomic Subnets ...

  

Source: Swiss Center for Scientific Computing

 

Collection: Computer Technologies and Information Sciences

 
33 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

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

Summary:  An accurate analytic He-H2 potential energy surface from a greatly expanded set of ab initio... to be acces- sible experimentally. A new set of 23 703 ab initio energies was computed, for He-H2 geometries... -H2 PES, with 112 parameters, was fitted to 20 203 of these new ab ...

  

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

 

Collection: Physics

 
35 Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data
 

Summary:  for ab-initio total-energy calculations using a plane-wave ba- sis set, Phys. Rev. B 54 (1996) 11169... Composition and temperature of the Earth's core constrained by combining ab initio calculations... ; received in revised form 21 September 2001; accepted 26 October 2001 Abstract It is shown how ...

  

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

 
36 Electronic structure calculations of hexagonal and cubic phases S. D. Willoughby,a)
 

Summary:  and total energies were obtained with the Vienna ab initio Simulation Package VASP ,7 using the pro- jector... . Relaxed lattice constants, total energies, magnetocrystalline anisotropies, and density of states were... reported can not be attributed to macroscopic ...

  

Source: Laughlin, David E. - Department of Materials Science and Engineering, Carnegie Mellon University

 

Collection: Materials Science

 
37 Electronic structure calculations of hexagonal and cubic phases S. D. Willoughby,a)
 

Summary:  made use of two ab initio methods. Struc- tural relaxations and total energies were obtained... . Relaxed lattice constants, total energies, magnetocrystalline anisotropies, and density of states were... reported can not be attributed to macroscopic anisotropic ...

  

Source: McHenry, Michael E. - Department of Materials Science and Engineering, Carnegie Mellon University

 

Collection: Materials Science

 
38 Dynamics of O,,3 Pj...Rg collisions on ab initio and scattering potentials
 

Summary:  Dynamics of O,,3 Pj...¿Rg collisions on ab initio and scattering potentials Roman V. Kremsa... ­Kr are computed at the coupled cluster single, double triple level of ab initio theory using extended basis sets... augmented by bond functions. The ab initio potentials ...

  

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

 

Collection: Physics ; Chemistry

 
39 Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting cathodes
 

Summary:  of the latter by subtracting the ab initio total energy of the W substrate from the total energy of the system... Ab initio investigation of barium-scandium-oxygen coatings on tungsten for electron emitting... functional ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
40 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... -body repulsive term in the total energy. In this paper, ...

  

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

 

Collection: Materials Science


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

Summary:  hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab initio techniques, to better understand the strain... for complementing this study. It turns out that the Stillinger-Weber potential better ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
42 A STUDY OF OMEPRAZOLE BEHAVIOR Aline Thas Bruni (PG), Mrcia M.C. Ferreira (PQ),
 

Summary:  using the semi-empirical PM3 method. The total energy involved in the decomposition reaction was also... calculated by ab-initio method at Hartree-Fock level using a 6-31G** basis set. From the conformational study... barriers, the value found was around 43 kcal mol-1 whereas for the decomposition reaction the ...

  

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

 

Collection: Chemistry

 
43 Ab initio interionic potentials for NaCl by multiple lattice inversion Shuo Zhang and Nanxian Chen
 

Summary:  of pseudopotential total-energy curves, a different method is presented to derive the ab initio interionic pair... with regard to B1, which may not exist in nature. Their ab initio total energies could be calculated... is the best had to be ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  . The Generalized Pseudopotential Theory starts with a full ab­initio representation of the total energy. Only... energy becomes independent of the number of atoms in the complete structure. In contrast, full ab­initio... of total energies. In ...

  

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

 

Collection: Physics

 
45 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

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

Summary:  produces pair and many-body interactions that allow efficient calculations of total energies... * *ructure- specific interatomic potentials. We have performed numerical ab-initio t* *otal... . 2 #12; I. INTRODUCTION Total ...

  

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

 

Collection: Physics

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

Summary:  . The Generalized Pseudopotential Theory starts with a full ab-initio representation of the total energy. Only... calculations of total energies. In aluminum-rich systems treated at the pair potential level, one practical... separations. Even with this limitation, the GPT pair potentials ...

  

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

 

Collection: Physics

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

Summary:  coverage of the 6-dimensional H 4 conformation space a#11;orded by the 6101 ab initio energies. To improve... the coverage, 42079 new ab initio H 4 energies were calculated, using Buenker's multiple reference (single and... . The ab initio energies have an estimated ...

  

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

 

Collection: Physics

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

Summary:  on reversibly and isothermally switching from the reference total-energy function, Uref, to the ab initio total-energy... .V. All rights reserved. Keywords: Earth's core; Molecular dynamics; Ab initio methods; Iron 1... be modelled accu- rately by quantum mechanical ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science ; Physics

 
50 Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2
 

Summary:  Ab initio study of ground-state properties of the Laves phase compounds TiCr2, ZrCr2, and HfCr2... By the application of an ab initio density functional approach the structural and phase stabilities, enthalpies... dependent free energies, and point defect properties have been derived from ...

  

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

 

Collection: Physics ; Materials Science

 
51 Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder
 

Summary:  Data Mining Approach to Ab-Initio Prediction of Crystal Structure Dane Morgan, Gerbrand Ceder... in materials science and a key early step in computational materials design. Ab initio simulation methods... Calculations, or DMQC) that applies data mining techniques to existing ab initio ...

  

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

 

Collection: Materials Science

 
52 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

 
53 Ab initio calculation of structural properties of C3B and C5B compounds Qiang Wang* and Long-Qing Chen
 

Summary:  Ab initio calculation of structural properties of C3B and C5B compounds Qiang Wang* and Long... properties of three-dimensional ordered phases of C3B and C5B compounds were studied using the ab initio... a graphite layer as shown in Fig. 1. Both ab initio11,14 and ...

  

Source: Chen, Long-Qing - Department of Materials Science and Engineering, Pennsylvania State University

 

Collection: Materials Science

 
54 hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface
 

Summary:  hal-00171009,version1-11Sep2007 Ab initio study of misfit dislocations at the SiC/Si(001) interface... mismatched interfaces for some specific system involving ceramic ma- terials [1], the ab initio study... - junctions, where an ab initio approach is still affordable. ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

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

Summary:  . Matter, 1994, 6: 8245. 12. Kresse, G., Furthm¨uller, J., Efficiency of ab-initio total energy... is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ...

  

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

 

Collection: Materials Science ; Physics

 
56 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

 
57 Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au(332)
 

Summary:  Elastic displacements and step interactions on metallic surfaces: GIXD and ab initio study of Au... ), anisotropic linear elasticity (ALE) theory, and ab initio density functional theory (DFT). We find... (GIXD), and (ii) computationally, by comparison with the results obtained from ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
58 1. Phys.: Condens. Malter 7 (1995)577-584. Printed in the UK Structuralpropertiesof siliconclusters: an empirical
 

Summary:  the ab initio molecular dynamics relaxes ions and electrons simultaneously, the calculations become too... is the total energy, and V,, are interatomic potential functions. A global description of the exact form... different from the ab initio results [12]. ...

  

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

 

Collection: Materials Science ; Physics

 
59 Fractionation of peptide with disulfide bond for quantum mechanical calculation of interaction energy with molecules
 

Summary:  curves are computed using the MFCC method at various ab initio levels for a number of interaction... obtained from the corresponding full system ab initio calculations for both peptide/water systems... number of atoms in proteins, the standard quantum chemistry or ab ...

  

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

 

Collection: Chemistry

 
60 Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyani,1,2
 

Summary:  numerical ab initio total-energy calculations using the Vienna ab initio simulation package for an Al... with a full ab initio DFT representation of the total energy in the stan- dard local-density ...

  

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

 

Collection: Physics


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61 Motif based Hessian matrix for ab initio geometry optimization of nanostructures
 

Summary:  Motif based Hessian matrix for ab initio geometry optimization of nanostructures Zhengji Zhao, Lin... of the nanosystem, can be used to accelerate ab initio atomic relaxations with speedups of 2 to 4 depending... #12;Atomic position relaxation is one of the most widely used features of a first principles ...

  

Source: Meza, Juan C. - Computational Research Division, Lawrence Berkeley National Laboratory

 

Collection: Computer Technologies and Information Sciences

 
62 PHYSICAL REVIEW B 84, 084101 (2011) Guiding the experimental discovery of magnesium alloys
 

Summary:  Sn, MgSr, MgTa , MgTc, MgTi , MgV , MgW , MgY, MgZn, and MgZr ( = systems in which the ab initio method... or unreliable exper- imental data sets. First-principles (ab initio) methods provide a powerful tool... . Ab initio methods have long been recognized as a viable ...

  

Source: Curtarolo, Stefano - Department of Mechanical Engineering and Materials Science, Duke University; Hart, Gus - Department of Physics and Astronomy, Brigham Young University

 

Collection: Materials Science

 
63 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

 
64 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

 
65 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

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

Summary:  this end, we have performed numerical ab­initio total­energy calculations using VASP (Vienna Ab Initio... numbers of ab­initio electronic­structure calculations, which effectively sum the pair and many­body total­energy... The generalized pseudopotential theory ...

  

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

 

Collection: Physics

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

Summary:  this end, we have performed numerical ab­initio total­energy calculations using VASP (Vienna Ab Initio... numbers of ab­initio electronic­structure calculations, which effectively sum the pair and many­body total­energy... The generalized pseudopotential theory ...

  

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

 

Collection: Physics

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

Summary:  is compensated by pairwise repulsive energies to reproduce the ab initio total energy data. This scheme... , therefore, is expected to yield better agreement with ab initio total energy than the model proposed... - local ...

  

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

 

Collection: Materials Science

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

Summary:  tech- niques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Rev... is the ab initio calculation of electronic structure within the local density approximation. Such approaches... : Predicting material behavior from rst principles Our ability to ...

  

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

 

Collection: Computer Technologies and Information Sciences

 
70 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

 
71 Physica B 378380 (2006) 898899 KOs2O6: Superconducting rattler
 

Summary:  . Pe and Po are polynomial radial functions obtained by fitting the ab initio total energies... displacement hx2 i (Debye­Waller factor) at low temperatures (Fig. 3). Based on ab initio total energies we... anharmonic and ...

  

Source: Pickett, Warren - Department of Physics, University of California, Davis

 

Collection: Physics

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

Summary:  ab-initio total-energy calculations using VASP (Vienna Ab Initio Simulation Package) for an Al... Ab Initio Simulation Package) [25]. VASP calculates total energies* * within the local... with this limitation, the GPT ...

  

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

 

Collection: Physics

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

Summary:  . Towards this end, we have performed numerical ab-initio total-energy calculations using VASP (Vienna... Ab Initio Simulation Package) [25]. VASP calculates total energies* * within the local... calculations of total ...

  

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

 

Collection: Physics

 
74 Guiding the experimental discovery of magnesium alloys Richard H. Taylora,b
 

Summary:  of the low temperature thermodynamics of alloys. Ab initio methods have long been recognized as a vi- able... systems reported here with one or more stable ab initio compounds. The remainder of the paper progresses... as follows. Af- ter a discussion of the HT methodology and library, sys- tems without ...

  

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

 

Collection: Materials Science

 
75 Ultimate strength of carbon nanotubes: A theoretical study Qingzhong Zhao, Marco Buongiorno Nardelli, and J. Bernholc
 

Summary:  . METHODOLOGY The quantum simulations were carried out with a multigrid-based total-energy method that uses... and to overcome the computational limitations of ab initio calculations, we have carried out extensive comparisons... be- tween the accurate but expensive ab initio approach and ...

  

Source: North Carolina Center for Nanoscale Materials (NCCNM)

 

Collection: Materials Science

 
76 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

 
77 INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 14 (2006) 721731 doi:10.1088/0965-0393/14/4/013
 

Summary:  electron that reproduces ab initio electronic structure calculations. This approach offers the possibility... that enter into the various terms of the total energy are fixed by reproducing experimental values... that accurately reproduces the `true' valence densities, obtained from ab ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  Empirical oscillating potentials for alloys from ab-initio fits Marek Mihalkovic,1,2 C. L. Henley,1... By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys... , which can be unfeasible with current fast ab- initio codes using density functional theory, such as ...

  

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

 

Collection: Physics ; Materials Science

 
79 Freshwater pulse experiments The experiments in Fig. 4a simulate deglacial meltwater discharge to the Atlantic Ocean
 

Summary:  schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169... to model its behaviour at core temperatures as well as pressures, using ab initio molecular dynamics free... ,11 . For Fe, the argument in favour of b.c.c. is further strengthened by ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
80 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


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81 i#######i#### #########i#
 

Summary:  total­energy and molecular dynamics program VASP (Vienna ab­initio simulation program) developed... SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP--08--21E ###I# #12; ###: 538.971; 539.21; 544.272 PACS... # ########### ####### #### ### ########### i### # ########### ###. Solute ions at the ice basal ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

 
82 i i 'i i WWW--i i http://www.icmp.lviv.ua/
 

Summary:  at the Supercomputer Center of Kiev National Technical University usi- ng the ab-initio total-energy and molecular... ' & $ % T.Bryk, I.Klevets SOLUTE IONS AT THE ICE BASAL SURFACE: AB INITIO MOLECULAR DYNAMICS STUDY ICMP­08... Cl- i - i i i . Solute ions at the ice basal surface: ...

  

Source: National Academy of Sciences of Ukraine, Institute for Condensed Matter Physics

 

Collection: Physics

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

Summary:  iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B... al., 1999; Alfe` et al., 2001). The introduction of molecular dynamics in ab initio calculations (Car... , empirically parameterized potentials were tted to the ...

  

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

 
84 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

 
85 Large-scale electronic structure calculation and its application Takeo Hoshi 1
 

Summary:  the applicability is limited, its parameter theory reproduces systematically several ab initio results among... by simplifying the total energy with respect to quantum mechanical freedoms of electrons. [1] T. Hoshi and T

  

Source: Hoshi, Takeo - Department of Applied Mathematics and Physics, Tottori University

 

Collection: Physics ; Materials Science

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

Summary:  parameters in the functional form are obtained by fitting to a set of ab initio results from quantum... with ab initio and tight-binding calculations. It is the only potential known to describe both the 30... of the liquid and amorphous phases are also in good agreement with experimental and ...

  

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

 

Collection: Materials Science ; Mathematics ; Physics

 
87 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

 
88 Study on the high-pressure properties of KCl crystal by inversion pair Shuo Zhang a,
 

Summary:  from the ab initio total-energy curves of KCl polymorphism. Then the intermediate structures between B1... ' q2 eff 4po0rij ; (4) Fig. 1. Structures used to obtain ab initio pseudopotential total energy curve... ; accepted 10 October 2002 ...

  

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

 

Collection: Physics ; Materials Science

 
89 Philosophical Magazine, 1 Nov1 Dec 2003 Vol. 83, Nos. 3134, 35293537
 

Summary:  Philosophical Magazine, 1 Nov­1 Dec 2003 Vol. 83, Nos. 31­34, 3529­3537 Ab initio calculation... theoretical strength is not warranted. In contrast, ab initio electronic structure calculations can... strength became possible using ab initio electronic structure ...

  

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

 

Collection: Materials Science

 
90 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 14 (2002) 1267312680 PII: S0953-8984(02)54141-2
 

Summary:  of ab initio electronic structure total energy calculations to the periodic cylindrical cell geometry... this ring by ab initio electronic structure total energy techniques. The method, while not as elegant... (2002) ...

  

Source: Chrzan, Daryl C. - Department of Materials Science and Engineering, University of California at Berkeley

 

Collection: Materials Science

 
91 ARTICLE IN PRESS LJournal of Alloys and Compounds 1 (2002) 000000
 

Summary:  ) 000­000 4 www.elsevier.com/locate/jallcom 10 Ab initio interatomic potentials of cubic boron nitride... are obtained from the ab initio cohesive energy curves relevant to the threeN­N B­B B­N 20 distinct BN... of the total energy 21 on the lattice distortion. ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  yet. Based on this proposal, Nozawa and Ishii [8, 9] have computed with ab­initio methods the energies... for large supercells. Ab­initio simulations can therefore not directly be used for analysing the order... provide nearly ab­initio precision, however. We show in this paper that su#ciently accurate potentials

  

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

 

Collection: Physics

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

Summary:  forces on all atoms and total energies and stresses were computed ab-initio, using the VASP program [15... yet. Based on this proposal, Nozawa and Ishii [8,9] have computed with ab-initio methods the energies... for large supercells. Ab-initio simulations can therefore not directly be ...

  

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

 

Collection: Physics

 
94 Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R. Podloucky
 

Summary:  Ab initio study of the mechanical properties of NiAl microalloyed by X=Cr,Mo,Ti,Ga P. Lazar* and R... Al microalloyed by ternary elements X=Cr,Mo,Ti,Ga an ab initio density, functional approach is applied to study... - plication of an ab initio approach can provide ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  ., 1996. Efficiency of ab initio total energy calculations for metals and semiconductors using a plane... for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169. Kresse, G... form 1 June 2005; accepted 3 June ...

  

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

 
96 Volume 197, number 43 CHEMICAL PHYSICS LETTERS 18 September 1992 Vibrational excitation of H2 and HCl
 

Summary:  , E is the total energy, and Eni and xviare the bound state energy and wavefunction of the neutral... calculations the nuclear potential energy curve for the neutral H2 molecule was taken from the ab initio work... - sulting curve consistent with the ab initio calcula- ...

  

Source: Wadehra, Jogindra M. - Department of Physics and Astronomy, Wayne State University

 

Collection: Physics

 
97 VOLUME 87, NUMBER 9 P H Y S I C A L R E V I E W L E T T E R S 27 AUGUST 2001 Hydrogen-Enhanced Local Plasticity in Aluminum: An Ab Initio Study
 

Summary:  -Enhanced Local Plasticity in Aluminum: An Ab Initio Study Gang Lu,1,2,* Qing Zhang,1 Nicholas Kioussis,1... are studied using the Peierls-Nabarro model with parameters determined by ab initio calculations. We find... experimental results based on an ab initio ...

  

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

 

Collection: Physics ; Materials Science

 
98 This article appeared in a journal published by Elsevier. The attached copy is furnished to the author for internal non-commercial research
 

Summary:  , 127. Kresse, G., Furthmüller, J., 1996. Efficient iterative schemes for ab initio total- energy... 's personal copy Ab initio calculations on the free energy and high P­T elasticity of face-centred-cubic iron... 22 January 2008 Editor: R.D. van der Hilst Available ...

  

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

 

Collection: Chemistry ; Geosciences ; Physics

 
99 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

 
100 Computer simulation of low-energy excitations in amorphous silicon with voids
 

Summary:  2000 Elsevier Science B.V. All rights reserved. 1. Introduction Using ab initio molecular dynamics (MD... all the merits of ab initio approach, which makes the calculations too slow for models containing... the speed of calculations in comparison to ab initio ...

  

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

 

Collection: Materials Science ; Physics


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