| Sample search results for: ab initio pseudopotential |
| 1 | EUROPHYSICS LETTERS 1 January 1998 Europhys. Lett., 41 (1), pp. 37-42 (1998) | ||
|
Summary: an ab initio pseudopotential would be simply to use one angular momentum component of the latter... to effect the K-S calculations on #12;s. watson et al.: Ab initio pseudopotentials for etc. 39 Fig. 1... as generated from local (squares) and non-local (circles) ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 2 | Surface Science 427428 (1999) 1114 www.elsevier.nl/locate/susc Accurate and efficient determination of chemisorption | ||
|
Summary: . These ings. Ab initio pseudopotential methods within approximations are not valid for the free oxygen density... , PA 19104, USA Abstract The accuracy and efficiency of ab initio density functional theory... initio calculations; Binding energy; Chemisorption; Density ... |
|||
|
Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 3 | Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials Frank Starrost,1 | ||
|
Summary: number of parameters and has led to widespread use of these so-called ab initio pseudopotentials... that are considerably smaller. The so-called ab initio approach can be criticized on sev- eral levels, however. For one... are based on a number of param- eters that are arbitrary to some ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University; Kaxiras, Efthimios - School of Engineering and Applied Sciences, Harvard University |
|||
|
Collection: Chemistry ; Materials Science ; Physics |
|||
| 4 | Spin-dependent pseudopotentials S. C. Watson and E. A. Carter | ||
|
Summary: initio pseudopotentials is invari- ably performed by following the same ``recipe.'' For a given reference... generated numeri- cally using the ab initio method of Troullier and Martins.5 The cutoffs used were chosen... Spin-dependent pseudopotentials S. C. Watson and E. A. Carter ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 5 | Transferable relativistic Dirac-Slater pseudopotentials Ilya Grinberg, Nicholas J. Ramer,* and Andrew M. Rappe | ||
|
Summary: -state calculations. Various methods have been developed to accomplish these goals. The ab initio pseudopotentials... calculations for the gold atom as an example of this approach. Ab initio density functional theory1,2 DFT... ARTICLES Transferable relativistic Dirac-Slater ... |
|||
|
Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 6 | Breakdown of the pseudopotential approximation for magnetic systems: Predicting magnetic quenching at the V,,001... surface with spin-dependent pseudopotentials | ||
|
Summary: , the construction, and of- ten parametrization, of so-called ab initio pseudopotentials is somewhat cumbersome due... the transferability of the pseudopotential, but also the appellation ab initio. A dramatic illustration of those... ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 7 | Pseudopotentials for correlated-electron calculations Y. Lee, P. R. C. Kent,* M. D. Towler, R. J. Needs, and G. Rajagopal | ||
|
Summary: of the screened pseudopotential are zero at the origin, which helps to keep the pseudopotential smooth. The ab... in Ab Initio Quantum Chemistry World Scientific, Sin- gapore, 1994 . 3 D. M. Ceperley, J. Stat. Phys. 43... Pseudopotentials for correlated-electron ... |
|||
|
Source: Kent, Paul - Computer Science and Mathematics Division, Oak Ridge National Laboratory |
|||
|
Collection: Computer Technologies and Information Sciences ; Materials Science |
|||
| 8 | SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO | ||
|
Summary: SnO2: BULK AND SURFACE SIMULATIONS BY AN AB INITIO NUMERICAL LOCAL ORBITALS METHOD A.V. POSTNIKOVa... . The electronic structure of ideal bulk SnO2 is well studied by ab initio calculations (Peltzer y Blanc´a, Svane... , structure relaxation and in perspective dynamic properties of tin dioxide on an ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 9 | 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 |
|||
| 10 | IL NUOVO CIMENTO Vol. 110 A, N. 9-10 Settembre-Ottobre 1997 Pseudopotentials for Clusters( ) | ||
|
Summary: density approximation. PACS 01.30.Cc { Conference proceedings. 1. { Introduction The standard ab initio... IL NUOVO CIMENTO Vol. 110 A, N. 9-10 Settembre-Ottobre 1997 Pseudopotentials for Clusters( ) E... pseudopotentials. First results for Sodium indicate that the resulting ... |
|||
|
Source: Engel, Eberhard - Institut für Theoretische Physik, J.W.Goethe-Universität, Frankfurt am Main |
|||
|
Collection: Physics |
|||
| 11 | Faraday Discuss., 1997, 106, 205217 First principles calculations on crystalline and liquid iron at | ||
|
Summary: . The pseudopotential calculations presented below have been done with VASP (Vienna ab initio simulation package... the validity of the ab initio pseudopotential GGA method with the [Ne]3s2 core, we have obtained the elastic... Hauptstrasse 8-10/136, A-1040 V ienna, ... |
|||
|
Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences |
|||
| 12 | Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange correlation | ||
|
Summary: In ab initio pseudopotential calculations within density-functional theory, the nonlinear exchange... as a simple alternative to improve over the local-density approximation LDA Refs. 8 and 9 in ab initio total... Pseudopotential study of binding properties of solids ... |
|||
|
Source: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Department of Theory |
|||
|
Collection: Physics ; Chemistry |
|||
| 13 | JOURNAL DE PHYSIQUEIV Colloque C7, suppltment au JournaldePhysique111,Volume 3, novembre1993 | ||
|
Summary: , Germany Abstract In this paper we outline the major features of the "ab-initio" simulationscheme of Car... Corrections) on the basic approximation of the "ab-initio" simulation, ie the Local Density Approximation... of the "ab-initio" simulation scheme. We shall not attempt to provide a complete and detailed discussion |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 14 | Recent Developments in ab initio Thermodynamics | ||
|
Summary: potential between valence electrons and atomic cores is replaced by an ab initio pseudopotential that has... 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 ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 15 | Molecular electronic structure using auxiliary field Monte Carlo, plane-waves, and pseudopotentials | ||
|
Summary: core. This question is addressed by comparing results based on pseudopotentials with other ab initio... Meth- ods in Ab Initio Quantum Chemistry World Scientific, Singapore 1994 . 10 M. M. Hurley and P. A... B. L. Hammond, W. A. Lester, Jr., and P. J. Reynolds, Monte-Carlo Methods in ... |
|||
|
Source: Baer, Roi - Institute of Chemistry, Hebrew University of Jerusalem |
|||
|
Collection: Chemistry |
|||
| 16 | Nonlocal pseudopotentials in complex bandstructure and photoemission | ||
|
Summary: , a well tested technique for the construction of ab--initio atomic pseudopotentials exists [15... . CONCLUSIONS In concluding, the quasi--local pseudopotential derived from an ab--initio nonlocal potential has... of these advantages two drawbacks prove to be cumbersome in actual applications, firstly the lack ... |
|||
|
Source: Schattke, Wolfgang - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel |
|||
|
Collection: Physics |
|||
| 17 | Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide Madeleine Meyer,1 | ||
|
Summary: Ab initio pseudopotential calculation of the equilibrium structure of tin monoxide Madeleine Meyer... of Sn is not allowed to change. AB INITIO PSEUDOPOTENTIAL CALCULATION OF . . . PHYSICAL REVIEW B 64... changes in AB INITIO ... |
|||
|
Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata |
|||
|
Collection: Materials Science ; Physics |
|||
| 18 | 10.1098/rsta.2002.1078 Computational mineral physics and the | ||
|
Summary: constants of perovskite at lower-mantle temperatures and pressures are calculated using ab initio molecular... with experimental results. Keywords: perovskite; lower mantle; ab initio ; elastic constants; alumina 1... , and the e¬ect of Al3+ on the physical properties of perovskite. 2. ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Materials Science ; Geosciences |
|||
| 19 | Ultrasoft spin-dependent pseudopotentials Vincent Cocula | ||
|
Summary: noted31 that the use of a high-quality, spin-neutral ultrasoft pseudopotential from the VIENNA ab initio... toward an accurate, reliable, and more "ab-initio-like" pseudopotential theory. With such a spirit... Ultrasoft spin-dependent pseudopotentials Vincent Cocula ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 20 | DOI: 10.1126/science.1198191 , 1387 (2011);331Science | ||
|
Summary: were used, without further comment. High-level ab initio calculations have been reported for (H2O)- n... benchmark ab initio vertical electron binding energies (VEBEs) to results obtained using the LGS pseudopoten... - tial. The LGS model strongly overbinds the electron compared with ab ... |
|||
|
Source: Herbert, John - Department of Chemistry, Ohio State University |
|||
|
Collection: Chemistry |
|||
| 21 | Theoretical calculation of Tc for lead (*) (**) A. D. Zdetsis, E. N. Economou (***) | ||
|
Summary: Gyorffy, en utilisant nos calculs ab initio de structure de bande. La valeur calculée ainsi est la moitié... expérimentale. Abstract. 2014 Using our ab initio band structure results, we calculate the transition... , within the Rigid Muffin Tin Approximation (RMTA), the quantity '1 using our self-consistent ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 22 | High-Precision Calculation of Hartree-Fock Energy of Crystals | ||
|
Summary: , version 2006.1, a package of ab initio programs, see http://www.molpro.net. 27. Trail J. R.; Needs, R. J... that the HF energy of crystals can now be calculated using pseudopotentials and plane-wave basis sets... of pseudopotentials are then computed from the difference of all-electron and ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 23 | 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 |
|||
| 24 | 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: on the solid show that the predictions from our pseudopotential and PAW ab initio techniques agree very closely... IRON A. A representative ab initio simulation For orientation purposes, we present first the results ob... - tained from a direct ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 25 | fur Mathematik in den Naturwissenschaften | ||
|
Summary: and H. Preuss. Energy-adjusted ab initio pseudopotentials for the first row transition elements. J. Chem... . Phys. 86:866-872, 1987. [7] M. Dolg, H. Stoll, H.-J. Flad and H. Preuss. Ab-initio Pseudopotential... -10623 Berlin October 8, 2008 Abstract The computational complexity of ... |
|||
|
Source: Hackbusch, Wolfgang - Max-Planck-Institut für Mathematik in den Naturwissenschaften |
|||
|
Collection: Mathematics |
|||
| 26 | 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 |
|||
| 27 | 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 |
|||
| 28 | Reciprocity theorems and pseudoelectric fields for ab initio force calculations C. Wei, Steven P. Lewis, E. J. Mele, and Andrew M. Rappe | ||
|
Summary: Reciprocity theorems and pseudoelectric fields for ab initio force calculations C. Wei, Steven P... -Bylander form. Our method pro- vides a particularly efficient scheme for calculating ab initio atomic forces... , which gives the force on a classical ion due to its local or nonlocal ... |
|||
|
Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 29 | 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 |
|||
| 30 | Generation of pseudopotentials from correlated wave functions Paula H. Acioli | ||
|
Summary: is computed for the lithium atom. I. INTRODUCTION Accurate ab initio calculations of the electronic proper... Z.* for treatment of intershell correlation effects for the use in ab initio self-consistent field (SCF) and con... Generation of pseudopotentials from correlated wave functions ... |
|||
|
Source: Ceperley, David M. - National Center for Supercomputing Applications & Department of Physics, University of Illinois at Urbana-Champaign |
|||
|
Collection: Physics ; Materials Science |
|||
| 31 | UNIVERSIT`A DEGLI STUDI DI PAVIA Facolt`a di Scienze Matematiche Fisiche e Naturali | ||
|
Summary: . . . . . . . . . . . . . . . . . . . . . . . . 138 B.3 Ab-initio pseudopotentials . . . . . . . . . . . . . . . . . . . . . . . . 143 B.3.1 Hamann... a description of the semi-empirical and norm-conserving ab initio pseudopotentials. tel-00438394,version1-3Dec... Fisica "A. Volta" ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 32 | UNIVERSIT`A DEGLI STUDI DI PAVIA Facolt`a di Scienze Matematiche Fisiche e Naturali | ||
|
Summary: . . . . . . . . . . . . . . . . . . . . . . . . 138 B.3 Ab-initio pseudopotentials . . . . . . . . . . . . . . . . . . . . . . . . 143 B.3.1 Hamann... a description of the semi-empirical and norm-conserving ab initio pseudopotentials. tel-00520076,version1-22Sep... Fisica "A. Volta" ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 33 | AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES | ||
|
Summary: AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF DYE MOLECULES ON SURFACES M. SUGIHARA1 , H. MEYER2 , P... , Austria We have performed ab initio total energy calculations and molecular-dynamics sim- ulations of dye... . The behavior of trimethine, [C7H15N2]+, in water has also been simulated. 1 Introduction The ... |
|||
|
Source: Duisburg-Essen, Universität - Fachbereich Physik, Theoretical Low-Temperature Physics Group |
|||
|
Collection: Physics |
|||
| 34 | Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter | ||
|
Summary: set of ab initio pseudopotentials to represent the embedded ions. An initial guess for the embed- ding... - conserving pseudopotential for use in the ab initio calcula- tions. A self-consistent solution for the all... region with an ab ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 35 | Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2 ,,100... surface | ||
|
Summary: -electron, ab initio calculations of the structural relaxation at the TiO2 (100)-(1 1) surface. The effects... on numerical approximations. The results of previous ab initio calculations are discussed in the light... simple structure allows an array of first- principles ab ... |
|||
|
Source: Harrison, Nicholas M.- Department of Chemistry, Imperial College, London |
|||
|
Collection: Materials Science |
|||
| 36 | 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 |
|||
| 37 | Treating I anion as a zero-electron system : the Li I and CsI alkali halides anions Vincent ROBERT , 1, 2 Fernand SPIEGELMAN, 1 and Marie-Bernadette LEPETIT 1 | ||
|
Summary: are compared to ab initio CASPT2 calculations involving 8 active electrons on iodine and 3 (respectively 9... of inert ions in periodic systems has attracted some theoretical interest in the ab initio community... . Indeed, ab initio spectro- scopic techniques are ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 38 | 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 |
|||
| 39 | PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches | ||
|
Summary: PHYSICAL REVIEW B 84, 092102 (2011) Melting temperature of tungsten from two ab initio approaches L... the melting temperature of tungsten by two ab initio approaches. The first approach can be divided into two... compute the accurate melting temperature by performing the ab ... |
|||
|
Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London |
|||
|
Collection: Physics ; Geosciences |
|||
| 40 | Implementing Free-Space Boundary Conditions in a Plane-Wave AIMD Method | ||
|
Summary: an existing pseudopotential plane-wave (PSPW) ab initio molecular dynamics (AIMD) code (e.g. Car... . Introduction In 1985, a breakthrough paper by Car and Parrinello demonstrated that ab initio molecular dynamics... ,4 and the feasibility of higher-level ab ... |
|||
|
Source: Kawai, Ryoichi - Department of Physics, University of Alabama at Birmingham |
|||
|
Collection: Physics |
|||
| 41 | Ab initio calculation of the phonon dispersion curve for lithium G. J. Vzquez (*) and L. F. Magaa | ||
|
Summary: 2197 Ab initio calculation of the phonon dispersion curve for lithium G. J. Vázquez (*) and L. F... . 2014 Nous avons réalisé un calcul ab initio pour le potentiel interionique du Li. A partir du potentiel... . 2014 We have performed an ab initio calculation of the ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 42 | ComputerPhysicsCommunications121-122(1999)700 ComputerPhysics | ||
|
Summary: not reproduce with a very good accuracy the experimental structure of SnO [1]. We present an ab-initio (DFT... in the calculation of the equilibriumstructure due to the pseudopotential of tin are put into evidence. We discuss |
|||
|
Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata |
|||
|
Collection: Materials Science ; Physics |
|||
| 43 | 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 |
|||
| 44 | the Department of Energy, Division of Materials Science and Division of Chemical Sciences, under Contract No. DE-AC02- | ||
|
Summary: .; Schleyer, P. v. R.; Pople, J. A. Ab Initio Moleculor Orbital Theory; John Wiley & Sons, Inc.: New York 1986... :and supercells may be a useful alternative to standard ab initio quantum-mechanical methods for calculations... , Z.; Wilson, E. B. J. Am. Chem. SOC.1981, 103, 6296. Ab ... |
|||
|
Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 45 | JOURNAL DE PHYSIQUE CoZZoque C6, suppze'ment au no 12, Tome 42, de'cembre 1981 page C6-649 | ||
|
Summary: to ab initio evaluation of phonon frequencies in Si [Z]and GaAs [3J showed an astounding accuracy... JOURNAL DE PHYSIQUE CoZZoque C6, suppze'ment au no 12, Tome 42, de'cembre 1981 page C6-649 AB... INITIO FORCE CONSTANTS OF GERMANIUM K. Kunc and R.M. Martin CNRS and UniversitS P. e t M. Cuxie, Tour 13 |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 46 | 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 |
|||
| 47 | The universal interface for testing atomistic potentials | ||
|
Summary: with other interatomic potentials and ab-initio methods Bohumir Jelinek, CAVS, Mississippi State University... configuration files, and output files of · classical MD code implementing MEAM (LAMMPS) · ab-initio code (VASP... A tool applicable to quickly evaluate basic properties from classical interatomic potentials and ... |
|||
|
Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS) |
|||
|
Collection: Engineering |
|||
| 48 | Excess electron localization sites in neutral water clusters Lszl Turia | ||
|
Summary: the pseudopotential and a correlated ab initio method. The comparison is performed for 30 configurations of a test... . 1. Correlation between the VDE of H2O 12 - anions computed with a pseudopotential and ab initio MP2... VDEs to correlated ab ... |
|||
|
Source: Simons, Jack - Department of Chemistry, University of Utah |
|||
|
Collection: Chemistry |
|||
| 49 | A mesh-free convex approximation scheme for KohnSham density functional theory | ||
|
Summary: , reliable ab initio method. We present a non-periodic, real space, mesh-free convex approx- imation scheme... , Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physical... for ab initio order-n materials simulation, ... |
|||
|
Source: Ortiz, Michael - Division of Engineering and Applied Science, California Institute of Technology |
|||
|
Collection: Engineering |
|||
| 50 | Lattice inversion for interionic pair potentials Shuo Zhanga) | ||
|
Summary: virtual structures from ab initio pseudopotential calculations. TABLE I. The kinetic energy cutoff... December 2002 The ab initio total energies of alkali chloride crystals in B1 rock salt , B2 CsCl-type , B3... , such as the ab initio ... |
|||
|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
|||
|
Collection: Physics ; Materials Science |
|||
| 51 | Application of a new virtual crystal approach for the study of disordered perovskites | ||
|
Summary: atom pseudo-potentials and we assess the accuracy of each by comparing with a superlattice prediction... of the equations of state. 1999 Elsevier Science Ltd. All rights reserved. Keywords: A. Ceramics; A. Oxides; C. Ab... initio calculations; D. Ferroelectricity; D. Phase transitions 1. Introduction Perfectly periodic systems |
|||
|
Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 52 | Ser. A Mathematics 2004 Vol.47 Supp. 92--100 -"$#%"'&("0) molecular dynamics simulation on | ||
|
Summary: shape. In the ab-initio method, we use the ultra-soft pseudopotential plane-wave method and the local... 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 ... |
|||
|
Source: Gong, Xingao - Department of Physics, Fudan University |
|||
|
Collection: Materials Science ; Physics |
|||
| 53 | Physica B 325 (2003) 172183 Energies and stabilities of sodium chloride clusters | ||
|
Summary: agreement with the calculations by previous empirical potentials and ab initio method. This indicates... ; Sodium chloride; Ab initio calculations 1. Introduction Since the properties of sodium chloride clusters... potential models and advanced ab initio calculations. ... |
|||
|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
|||
|
Collection: Physics ; Materials Science |
|||
| 54 | 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 |
|||
| 55 | International Journal of Applied Mechanics Vol. 1, No. 3 (2009) 469482 | ||
|
Summary: ACTION-DERIVED AB INITIO MOLECULAR DYNAMICS S. JUN, S. PENDURTI, I.-H. LEE, S. Y. KIM,§ H. S. PARK§ and Y... the capabil- ity of this action-derived ab initio molecular dynamics (MD). The proposed approach is expected... dynamics; least-action principle; ab initio ... |
|||
|
Source: Boston University, Center for Nanoscience and Nanobiotechnology |
|||
|
Collection: Materials Science |
|||
| 56 | Variational quantum Monte Carlo ground state of GaAs H. Eckstein and W. Schattke | ||
|
Summary: normconserving ab initio atomic pseudopotential. 14 The Coulomb energy includes the nucleon... is really ab initio, not relying on any uncontrolled quantity, such as an unknown correlation functional... the nonlocal ab initio potential ... |
|||
|
Source: Schattke, Wolfgang - Institut für Theoretische Physik und Astrophysik, Christian-Albrechts-Universität Kiel |
|||
|
Collection: Physics |
|||
| 57 | 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 |
|||
| 58 | Composition and temperature of the Earth's core constrained by combining ab initio calculations and seismic data | ||
|
Summary: 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 ab initio... with ab initio values for the impurity molar volumes in 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 |
|||
| 59 | Efficient scaling of calculations involving separable nonlocal potentials Steven P. Lewis | ||
|
Summary: formed from norm-conserving, semilocal pseudopotentials.9 In the context of ab initio pseudopotential... ) operations where Na is the number of atoms for calcu- lations involving separable, nonlocal pseudopotentials... -wave pseudopotential PWPP implementation of ... |
|||
|
Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 60 | 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 |
|||
| 61 | 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 |
|||
| 62 | Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces | ||
|
Summary: and the PAW method3 as implemented in the Vienna ab initio simulation package23,24 VASP for the latter... the accuracy of the pseudopotential approximation in density-functional theory calculations of surfaces... an inadequate description of the local part of the Ru pseudopotential, responsible for the ... |
|||
|
Source: Dellago, Christoph - Institute for Experimental Physics, Universität Wien |
|||
|
Collection: Physics ; Materials Science |
|||
| 63 | 1999 Macmillan Magazines Ltd The melting curve of iron | ||
|
Summary: ................................................................. The melting curve of iron at the pressures of the Earth's core from ab initio calculations D. AlfeÁ*, M. J... temperatures. Here we used ab initio methods to compute the free energies of both solid and liquid iron, and we... -core boundary, ... |
|||
|
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 |
|||
| 64 | Ab-initio calculation of the pressure dependence of phonons and elastic constants for Al and Li | ||
|
Summary: 497 Ab-initio calculation of the pressure dependence of phonons and elastic constants for Al and Li... the interionic potentials for aluminium and lithium from first principle pseudopotentials. We constructed... these pseudopotentials from the induced electron densities around an aluminium nucleus and around a lithium nucleus |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 65 | 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 |
|||
| 66 | An ab initio study of the relative stabilities and equations of state of Fe3S polymorphs | ||
|
Summary: An ab initio study of the relative stabilities and equations of state of Fe3S polymorphs P. MARTIN... ab initio simulations. Fe3S has been simulated previously (Sherman, 1995), but only as a simple face... section, and in the final section we offer our conclusions. Calculation methodology The ... |
|||
|
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 |
|||
| 67 | Optimisation of Accurate Rutile TiO2 (110), (100), (101) and (001) Surface Models from Periodic DFT Calculations | ||
|
Summary: for studying complex adsorption processes. Among the previous ab initio calculations on TiO2 rutile low index... calculations. 2. Computational Details All DFT periodic calculations were performed using the Vienna ab initio... and these differences come from the exchange- correlation functionals used ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 68 | 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... #12;General approach Calculate accurate ab initio ... |
|||
|
Source: Swiss Center for Scientific Computing |
|||
|
Collection: Computer Technologies and Information Sciences |
|||
| 69 | Analytical Evaluation of Pseudopotential Matrix Elements with Gaussian-Type | ||
|
Summary: to be evaluated any- how in density functional or conventional quantum chemistry codes. Most ab initio quantum... of Mathe- matical Functions; Dover: New York, 1968. 42. Pulay, P. Ab initio Methods in Quantum Chemistry II... . A Compendium for Ab Initio Molecular ... |
|||
|
Source: Birkenheuer, Uwe - Max-Planck-Institut für Physik komplexer Systeme |
|||
|
Collection: Physics ; Chemistry |
|||
| 70 | 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 |
|||
| 71 | 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 |
|||
| 72 | Ab initio calculation of structural properties of C3B and C5B compounds Qiang Wang* and Long-Qing Chen | ||
|
Summary: and graphite. In summary, based on our ab initio pseudopotential cal- culations, it is shown that 1 the ordered... 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 ... |
|||
|
Source: Chen, Long-Qing - Department of Materials Science and Engineering, Pennsylvania State University |
|||
|
Collection: Materials Science |
|||
| 73 | Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation of the potential energy function | ||
|
Summary: Volume 185, number 3,4 CHEMICAL PHYSICS LETTERS 18 October I99 I An ab initio investigation... Received 8 July 1991 The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated... to physical, thermochemical, and occa- sionally ab initio data [4-61. ... |
|||
|
Source: Helgaker, Trygve - Department of Chemistry, Universitetet i Oslo |
|||
|
Collection: Physics ; Chemistry |
|||
| 74 | 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 |
|||
| 75 | Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment | ||
|
Summary: to generate high quality ab initio local pseudopotentials LPS's for use in condensed matter DFT calculations... transferable first-principles-based LPS's for the OF-DFT method. II. THEORY OF ab initio LOCAL PSEUDOPOTENTIALS... -2 #12;III. ab ... |
|||
|
Source: Carter, Emily A. - Department of Mechanical and Aerospace Engineering, Princeton University; Wang, Yan Alexander - Department of Chemistry, University of British Columbia |
|||
|
Collection: Chemistry ; Materials Science |
|||
| 76 | 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... abinitio total 1 #12; energy calculations using VASP for an AlCoNi compound in a particular qua... , such full abinitio methods are computationally demanding [3], usu ally limited to ... |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 77 | Transition-metal interactions in aluminum-rich intermetallics Ibrahim Al-Lehyania,band Mike Widoma | ||
|
Summary: THE FOLLOWING DISCUSSION OF GPT. The Generalized Pseudopotential Theory starts with a full ab-initio... * *ructure- specific interatomic potentials. We have performed numerical ab-initio t* *otal... the electron de* *nsity. Even with this simplification, such full ab-initio methods are ... |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 78 | 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... performed numerical ab-initio total- 1 #12;energy calculations using VASP for an AlCoNi compound... cation, such full ab-initio methods are computationally demanding 3 , usu- ally limited to ... |
|||
|
Source: Widom, Michael - Department of Physics, Carnegie Mellon University |
|||
|
Collection: Physics |
|||
| 79 | Linearscaling methods in ab initio quantummechanical calculations | ||
|
Summary: Linearscaling methods in ab initio quantummechanical calculations A dissertation submitted... scaling methods in ab initio quantummechanical calculations 3.3.3 Norm conservation... with densitymatrix cutoff . . . . . . . . . . . . . . . . . . 121 ix #12; Linearscaling methods in ... |
|||
|
Source: Haynes, Peter - Cavendish Laboratory, University of Cambridge |
|||
|
Collection: Physics |
|||
| 80 | J PHYS. IVFRANCE 7 (1997) Colloque C6, Supplkment au Journal de Physique I11de dkcembre 1997 | ||
|
Summary: . In the context of pseudopotential plane wave methods, the Car-Parrinello ab initio molecular dynamics method... theoretical and computational methods with an emphasis on ab initio density functional methods... on the evolution of ab initio ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 81 | Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations W. A. Al-Saidi* and E. J. Walter | ||
|
Summary: Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations W. A. Al... December 2007; published 13 February 2008 We report Hartree-Fock HF -based pseudopotentials suitable... for plane-wave calculations. Unlike typical effective core potentials, the present pseudopotentials |
|||
|
Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 82 | Effects of d-electrons in pseudopotential screened-exchange density functional calculations | ||
|
Summary: . PACS numbers: 71.15.Mb, 71.20.Nr 1 #12;I. INTRODUCTION The vast majority of modern ab initio condensed... Effects of d-electrons in pseudopotential screened-exchange density functional calculations... been demonstrated that the sX-LDA within the plane wave pseudopotential method is very successful |
|||
|
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 |
|||
| 83 | Ballistic conductance of Ni nanowire with a magnetization reversal | ||
|
Summary: pseudopotentials and plane wave basis set in a DFT-LSDA ab initio scheme. We present the quantum... has been implemented with ultrasoft pseudopotentials and plane wave basis set in a DFT-LSDA ab initio... Ballistic conductance of Ni nanowire with a magnetization ... |
|||
|
Source: Dal Corso, Andrea - Condensed Matter Sector, Scuola Internazionale Superiore di Studi Avanzati (SISSA) |
|||
|
Collection: Physics ; Materials Science |
|||
| 84 | NANOEXC2004 CONFERENCE Programme, Abstracts, and Participants List of the conference | ||
|
Summary: developed ultrasoft pseudopotentials intended to be used in calculations for ab initio spectra beyond DFT... pseudopotentials intended to be used in calculations for ab initio spectra beyond DFT. Ultrasoft pseudopotentials... of Optical Constants ... |
|||
|
Source: Palummo, Maurizia - Dipartimento di Fisica, Università di Roma Tor Vergata |
|||
|
Collection: Materials Science ; Physics |
|||
| 85 | Express Letter Ab initio elasticity and thermal equation of state of MgSiO3 | ||
|
Summary: Express Letter Ab initio elasticity and thermal equation of state of MgSiO3 perovskite Artem R... ; accepted 26 November 2000 Abstract We have used high-temperature ab initio molecular dynamic simulations... , roughly between 1 and 2.5. Here we report on our ab initio ... |
|||
|
Source: Oganov, Artem R. - Departments of Geosciences & Physics and Astronomy, SUNY at Stony Brook; Price, G. David - Department Earth Sciences, University College London |
|||
|
Collection: Geosciences ; Materials Science ; Physics |
|||
| 86 | Effects of d-electrons in pseudopotential screened-exchange density functional calculations | ||
|
Summary: Electronic address: bhlee@lbl.gov 1 #12;I. INTRODUCTION The vast majority of modern ab initio condensed... Effects of d-electrons in pseudopotential screened-exchange density functional calculations... . Among different numerical methods to solve the KS equations, the pseudopotential (PP) methods |
|||
|
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 |
|||
| 87 | Z .Physics of the Earth and Planetary Interiors 117 2000 123137 www.elsevier.comrlocaterpepi | ||
|
Summary: cores being represented by an ab initio pseudopotential. In both cases, the accuracy with which... are ab initio free energy electronic structure calculations, based upon density functional theory, within... by using ab initio calculations, which ... |
|||
|
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 |
|||
| 88 | 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 |
|||
| 89 | Ultrasoft pseudopotentials for lanthanide solvation complexes: Core or valence character | ||
|
Summary: [2], or into ab initio methods resorting to pseu- dopotentials (PP) that include the 4f electrons... with high-level quantum chemistry methods in order to set the stage for a more detailed ab initio study... , version 2002.6, a package of ab initio programs (2003), ... |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 90 | Total{energy models for phase{stability studies in multicomponent oxides | ||
|
Summary: . : : : : : : : : : : : : : : : : : 92 4-3 Steps for computing total energies using the ab initio pseudopotential approach... pre- dicted by tight binding and the ab initio or experimental results used in the t... are t to pseudopotential bands and equations of state. ... |
|||
|
Source: Ceder, Gerbrand - Department of Materials Science and Engineering, Massachusetts Institute of Technology (MIT) |
|||
|
Collection: Energy Storage, Conversion and Utilization ; Materials Science |
|||
| 91 | ARTICLE IN PRESS LJournal of Alloys and Compounds 1 (2002) 000000 | ||
|
Summary: obtained by the first principle pseudopotential technique. The corre- BB NN 127 sponding ab initio values... ) 000000 4 www.elsevier.com/locate/jallcom 10 Ab initio interatomic potentials of cubic boron nitride... are obtained from the ab ... |
|||
|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
|||
|
Collection: Physics ; Materials Science |
|||
| 92 | The nature of a floating electron M. Skorobogatiy a,*, I.J. Park b | ||
|
Summary: solvation at the water surface is studied using extensive ab initio simulations. Calculations have been... are fitted to ab initio data [50]. To maximize the amount of vacuum above the water surface (which... use an ab initio fitted flexible waterwater interaction ... |
|||
|
Source: Skorobogatiy, Maksim - Département de Génie Physique, École Polytechnique de Montréal |
|||
|
Collection: Engineering |
|||
| 93 | Ab initio molecular-dynamics study of the structural and transport properties of liquid germanium | ||
|
Summary: Ab initio molecular-dynamics study of the structural and transport properties of liquid germanium R... , Ohio 43210 Received 23 September 1996 We describe the results of ab initio molecular... . This approach, usually called ab initio molecular dynamics, has recently ... |
|||
|
Source: Stroud, David - Department of Physics, Ohio State University |
|||
|
Collection: Physics ; Materials Science |
|||
| 94 | JOURNAL DE PHYSIQUE EoZZoque C8, suppZ6ment au no 8, Tome 41, aoiit 1980, page C8-139 WHY DO METALLIC GLASSES FORM ? * | ||
|
Summary: basis. An ab-initio pseudo- potential method is used to calculate the interatomic forces in transition... to derive the principle features of the phase diagram from our ab-initio calcula- tions and to explain... , the application of the pseudopotential method is restricted to transition-metal-free systems |
|||
|
Source: Ecole Polytechnique, Centre de mathématiques |
|||
|
Collection: Mathematics |
|||
| 95 | 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... WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim Dedication #12;he carried out one of the first ab initio... with the efforts of Car and Parrinello to achieve the same goal with plane wave ... |
|||
|
Source: Drabold, David - Department of Physics and Astronomy, Ohio University |
|||
|
Collection: Materials Science ; Physics |
|||
| 96 | American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx | ||
|
Summary: set against which to test these different EOS, ab initio electronic structure pseudopotential... and fourth order logarithmic, Vinet and Born-Mie equations of state fitted to ab initio pseudopotential... to a test material. Of the EOS considered, when compared ... |
|||
|
Source: Price, G. David - Department Earth Sciences, University College London; Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences ; Materials Science |
|||
| 97 | Study on the high-pressure properties of KCl crystal by inversion pair Shuo Zhang a, | ||
|
Summary: ' q2 eff 4po0rij ; (4) Fig. 1. Structures used to obtain ab initio pseudopotential total energy curve... from the ab initio total-energy curves of KCl polymorphism. Then the intermediate structures between B1... -principle calculations, the large computational source is demanded. ... |
|||
|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
|||
|
Collection: Physics ; Materials Science |
|||
| 98 | Virtual-crystal approximation that works: Locating a compositional phase boundary in Pb,,Zr1xTix...O3 | ||
|
Summary: knowledge, the first ab initio determination of a compositional phase boundary in a ferroelectric oxide. We... treatments. A variety of calculations have been performed by averaging pseudopotentials of the component... Descreened Potentials VCA): In this approach, two independent atomic pseudopotentials (V^ ... |
|||
|
Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania |
|||
|
Collection: Materials Science ; Chemistry |
|||
| 99 | 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... a in different virtual structures from ab initio pseudopotential calculations. SHUO ZHANG AND NANXIAN CHEN... Ab ... |
|||
|
Source: Wang, Yayu - Department of Physics, Tsinghua University |
|||
|
Collection: Physics ; Materials Science |
|||
| 100 | American Mineralogist, Volume 84, pages 16271631, 1999 0003-004X/99/00101627$05.00 1627 | ||
|
Summary: -norm-conserving ultrasoft Vanderbilt pseudopotentials (Vanderbilt 1990) as implemented in the VASP code [Vienna ab initio... mantle may be accessible. In this paper, ab initio computer calculations have been performed on magnesite... behavior of magnesite. Ab ... |
|||
|
Source: Voèadlo, Lidunka - Department Earth Sciences, University College London |
|||
|
Collection: Chemistry ; Geosciences |
|||