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Sample search results for: ab initio interatomic

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1 Towards a Unified Framework for Interatomic Potential Development
 

Summary:  Roadmap Single element parameters Other parameters Ab initio values Scripts for assessing properties #12... with ab initio/experimental values. He in Octahedral Site #12;February 27-March 3, 2011 ­ San Diego... : Uncertainty Analysis 1000 optimal Fe potentials were generated using a +/- 2% uncertainty in ...

  

Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS)

 

Collection: Engineering

 
2 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... interatomic potentials from ab initio cohesive elastic constants and energy band structure of BN using the 73... has 242 175 176 Fig. 3. The ...

  

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

 

Collection: Physics ; Materials Science

 
3 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... - istics of the interatomic potentials obtained from ab initio calculations without any disposable... inversion method is extended to calculate the ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  of Burgers vectors b, calculated with ab initio techniques [31] and interatomic potentials, in order... hal-00170987,version1-11Sep2007 Comparison between classical potentials and ab initio for silicon... > direction of bulk silicon has been investigated using ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
5 Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials
 

Summary:  these potentials in molecular dynamics to pre- dict the phonon thermal conductivity. We first perform ab initio... , where u=0.399, v=0.792, respectively. To compute the electronic structure, ab initio calculations were... are performed and the obtained phonon density of states phonon DOS is plotted in Fig. ...

  

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

 

Collection: Engineering ; Materials Science

 
6 List of publications L. Hozoi, C. Presura, C. de Graaf, and R. Broer, Phys. Rev. B 67, 035117 (2003),
 

Summary:  , and R. Broer, Phys. Rev. B 64, 165104 (2001), X-ray spec- troscopy at the Mn K-edge in LaMnO3: an ab... initio study. L. Hozoi, A. H. de Vries, C. de Graaf, P. S. Bagus, and R. Broer, to be submitted, Ni 3s... , Phys. Rev. B 66, 035108 (2002), Importance of inter-atomic hole screening in core level spectroscopy

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
7 Influence of Crystallographic Orientation on Twin Nucleation
 

Summary:  in agreement with ab initio calculations and experiments. 13 Loading Axis Orientations #12;February 27-March 3... developed taking into account both stacking fault energy curves from ab initio calculations. Generalized... with the stacking fault energy curves from ab ...

  

Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS)

 

Collection: Engineering

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

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

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
9 Journal of Magnetism and Magnetic Materials 233 (2001) 169180 Phase stability and site preference of Sm(Fe,T)12
 

Summary:  (Fe,T)12 are evaluated by using quasi-ab initio interatomic pair potentials. With a conventional method... to the cohesive energy. By using these quasi-ab initio interatomic potentials from some simple virtual structures... are involved. By using the above ...

  

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

 

Collection: Physics ; Materials Science

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

Summary:  range of interatomic potentials, from classical to ab initio potentials. Parallel-replica simulations... and tran- sition paths captured by parallel-replica simulations are used as the inputs for ab initio total... to extended {311} defects is derived from the ab ...

  

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

 

Collection: Materials Science ; Physics

 
11 Construction of an accurate potential energy surface by interpolation for quantum dynamics studies of a three-body system
 

Summary:  were nearly indistinguishable. An accurate analytic PES can be constructed with the ab initio results... to represent the PESs for chemical reactions is to fit the ab initio potential energies at many configurations... . As an alternative, a semiempirical surface1,2 is often constructed utilizing experi- ...

  

Source: Kim, Myung Soo - School of Chemistry, Seoul National University

 

Collection: Chemistry

 
12 Regular Papers 1. L. Benco, R. Boca, M. Liska, P. Pelikan, A Molecular Orbital Study of the Elec-
 

Summary:  . Smrcok, L. Benco, Ab initio Hartree-Fock Study of lizardite 1T, American Miner- alogist, 81 (1996) 1405... -462. 37. L. Benco, T. Demuth, J. Hafner, F. Hutschka, Ab-initio Simulation of Dynamical Processes... , Ab-initio investigation of the adsorption of benzene in mordenite, J. Chem. Phys., 114 (2001) 3703

  

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

 

Collection: Physics ; Materials Science

 
13 Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Applications to Classical Dynamics Calculations
 

Summary:  from accurate ab initio energy values and sometimes derivatives of the energy. Over the past several... a minimum of expensive ab initio electronic structure calculations. These methods include the use of cubic... is necessary to overcome poor derivative properties near the ab ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

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

Summary:  line , and the present interatomic potential solid line . The results from ab initio, SW and Tersoff... using an ab initio method Ref. 59 LDA and our interatomic potential EDIP with structures generated... parameters in the functional form are obtained by fitting to ...

  

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

 
15 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... of the neighbour- ing atoms into the attractive minima of the interatomic pair potentials - for ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
16 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... that interatomic forces should be derived from the electronic structure, not ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  interatomic potentials fitted to ab initio surfaces, which did not, however, simultaneously describe... 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 ...

  

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

 

Collection: Chemistry ; Geosciences

 
18 10.1098/rsta.2002.0992 The ab initio simulation of the Earth's core
 

Summary:  the system using interatomic potentials tted to ab initio surfaces, which did not, however, simultaneously... 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; ...

  

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

 
19 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

 
20 The universal interface for testing atomistic potentials
 

Summary:  with other interatomic potentials and ab-initio methods Bohumir Jelinek, CAVS, Mississippi State University... A tool applicable to quickly evaluate basic properties from classical interatomic potentials and ab-initio... configuration files, and output files of · classical MD code implementing MEAM (LAMMPS) ...

  

Source: Mississippi State University, Center for Advanced Vehicular Systems (CAVS)

 

Collection: Engineering


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21 Piezoelectric constants for ZnO calculated using classical polarizable coreshell potentials This article has been downloaded from IOPscience. Please scroll down to see the full text article.
 

Summary:  are able to qualitatively reproduce the piezoelectric constants as compared to benchmark ab initio... ­19], there has been extensive work in using various ab initio calculation techniques, and in particular density... .00 15.52 The limitations of ab initio approaches ...

  

Source: Boston University, Center for Nanoscience and Nanobiotechnology

 

Collection: Materials Science

 
22 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:  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... scheme requires only a relatively small number of ab initio energies as input and gives a reliable global... representation of the ab initio potential energy surface ...

  

Source: Complex Systems Theory Preprint/Reprint Server

 

Collection: Materials Science

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

Summary:  ab­initio total­ 1 #12; energy calculations using VASP for an AlCoNi compound in a particular qua... , such full ab­initio methods are computationally demanding [3], usu­ ally limited to systems of less than... and potentially greater physical insight as compared with a full ab­initio approach. Many physical systems have

  

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

 

Collection: Physics

 
24 The elastic modulus of single-wall carbon nanotubes: a continuum analysis incorporating interatomic potentials
 

Summary:  al.'s (2000) ab initio multiplicative integral approach yielded Young's moduli ranging from 0.75 to 1... ­947. Saanchez-Portal, D., Artacho, E., Soler, J.M., 1999. Ab initio structural, elastic, and vibrational... Doren, V., Geerlings, P., 2000. Ab initio study of ...

  

Source: Geubelle, Philippe H. - Department of Aerospace Engineering, University of Illinois at Urbana-Champaign

 

Collection: Engineering

 
25 Accurate Modeling of the Intramolecular Electrostatic Energy of Proteins
 

Summary:  * level using ab initio molecular orbital theory. A collection of six electrostatic models was constructed... -were calculated from the HF/6-31G* wave functions whose energies define the ab initio energy surface... relative to ab initio energy differences between ...

  

Source: Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biotechnology ; Biology and Medicine

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

Summary:  performed numerical ab-initio total- 1 #12;energy calculations using VASP for an AlCoNi compound... cation, such full ab-initio methods are computationally demanding 3 , usu- ally limited to systems... simplicity and potentially greater physical insight as compared with a full ab-initio approach. Many physical

  

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

 

Collection: Physics

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

Summary:  A Combined Ab Initio and Bond-Order Potentials Study of Cohesion in Iridium Marc J. Cawkwell1 , Duc... that use experimental and ab initio data, generated in this study using the Full Potential Augmented Plane... . Results of these calculations are compared with experimental and ab ...

  

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

 

Collection: Materials Science

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

Summary:  capability. Other instances exist of increasingly sophisticated interatomic potentials derived from ab initio... from equilibrium. Ab initio data are used increasingly to improve overall reliability... -dependent decohesion to provide more sophisticated models of embrittlement. Direct ...

  

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

 

Collection: Chemistry ; Materials Science

 
29 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

 
30 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 accurately reproduces the `true' valence densities, obtained from ab initio calculations, in the regions... the ab initio density of the ground-state ...

  

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

 

Collection: Physics ; Materials Science

 
31 Summary and Outlook This chapter presents a summary and an outlook of future research on metal-oxide
 

Summary:  was a combination of ab-initio DFT calculations with HRTEM image simulation to examine the influence of charge... for the difference in contrast at the interface between conventional and ab-initio HRTEM image simulations... . The incorporation of the ionicity in MgO showed a contrast reversal between corrected ab-initio and ...

  

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

 

Collection: Biology and Medicine ; Environmental Sciences and Ecology

 
32 Vol. 34 (2003) ACTA PHYSICA POLONICA B No 2 CORRELATED STATES
 

Summary:  : A COMBINED EXACT DIAGONALIZATION #22; AB INITIO APPROACH #3; E.M. Görlich, R. Zahorbe«ski, and J. Spaªek... systems that combines an exact diagonalization method with an ab initio readjustment of the single... with an ab initio optimization of the single-particle ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
33 Interatomic potentials for atomistic simulations of the Ti-Al system Rajendra R. Zope and Y. Mishin*
 

Summary:  that the in- corporation of ab initio data during the fitting of interatomic potentials can significantly... of interatomic forces in aluminum using model potentials and ab initio methods. They found that po- tentials... by fitting to a large database of experimental ...

  

Source: Mishin, Yuri - Laboratory for Computer Design of Materials & School of Computational Sciences, George Mason University

 

Collection: Materials Science

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

Summary:  of ab initio molecular- dynamics simulation. All these results suggest that the present interatomic... the ab initio molecular dynamics relaxes ions and electrons simultaneously, the calculations become too... different from the ab initio results ...

  

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

 

Collection: Materials Science ; Physics

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

Summary:  interatomic potential. Recent theoretical advances used in deriving our model from ab initio total energy data... efforts to extract features of interatomic forces directly from ab initio total energy data. In order... - fective interatomic ...

  

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

 
36 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

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

Summary:  * *ructure- specific interatomic potentials. We have performed numerical ab-initio t* *otal... the electron de* *nsity. Even with this simplification, such full ab-initio methods are computationally... * *ially greater physical insight as compared with a full ab-initio approach. Many ...

  

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

 

Collection: Physics

 
38 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... upon the electron density. Even with this simplification, full ab­initio DFT electronic­ structure... physical insight as compared with a full ab­initio electronic­structure ...

  

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

 

Collection: Physics

 
39 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

 
40 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


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

Summary:  is not accessible in any experiments. The sophisticated Copyright by Science in China Press 2004 #12;Ab-initio... . In this paper we show that this method can be equally implemented to the ab-initio MD simulation. 2 Constant... no extra parameter is introduced. One can easily extend the above derivation to Ab-initio MD. In the ...

  

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

 

Collection: Materials Science ; Physics

 
42 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

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

Summary:  -binding scheme therefore closely reproduces the ab initio binding energy in the range of interatomic distances... considered, and fits exactly the ab initio values for the calculated geometries and interatomic distances... of the alloy system is calculated using a ...

  

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

 

Collection: Materials Science

 
44 INSTITUTE OF PHYSICS PUBLISHING MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING Modelling Simul. Mater. Sci. Eng. 12 (2004) 10171029 PII: S0965-0393(04)80080-9
 

Summary:  Interatomic potentials for monoatomic metals from experimental data and ab initio calculations Phys. Rev. B 59... compared with ab initio electronic structure calculations. An analysis of stress­displacement, atomic... to ab initio calculations. ...

  

Source: Li, Ju - Department of Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Physics

 
45 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... upon the electron density. Even with this simplification, full ab­initio DFT electronic­ structure... physical insight as compared with a full ab­initio electronic­structure ...

  

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

 

Collection: Physics

 
46 Interpolating Moving Least-Squares Methods for Fitting Potential Energy Surfaces: Analysis of an Application to a Six-Dimensional System
 

Summary:  of less than 1 kcal/mol with ~1350 ab initio points. 1 #12;I. Introduction The progress made during... the past decade in electronic structure theory allows for direct use of ab initio forces in molecular... fitting, interest in using ab initio methods has grown in ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
47 Metropolis Simulation of Bi2O3 Course Project Computational Physics (Dr. Joan Adler)
 

Summary:  Q rr =µ Eq. 9 with Eq. 7, we get k Q2 = Eq. 10 4.Ab-Initio Ab-initio calculations start from... . It appears that to fully simulate this material either an ab-initio approach is called for, or a rigid... , the fluorite structure packs a molecule of stoichiometry AB2. It is a defective structure since there are ...

  

Source: Adler, Joan - Physics Department, Technion, Israel Institute of Technology

 

Collection: Physics

 
48 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... with this simplification, full ab-initio * *DFT electronic- structure methods are computationally demanding [5], usually... insight as compared with a full ab-initio ...

  

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

 

Collection: Physics

 
49 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

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

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

  

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

 

Collection: Physics ; Chemistry

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

Summary:  and ab initio method. II. GPT INTERATOMIC POTENTIALS The generalized pseudopotential theory starts... numerical ab initio total-energy calculations using the Vienna ab initio simulation package for an Al... in a potential that depends upon the ...

  

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

 

Collection: Physics

 
52 Radiation defects by Xe ion implantation and self-interstitial clusters evolution in molybdenum Sergey V. Starikov1
 

Summary:  Xe+ ion bombardment was investigated using ab-initio and classical molecular dynamic simulations... was developed. A defect self- organization after Xe bombardment was observed. Ab-initio calculations... demonstrating superior mechanical and thermophysical properties. However, it was not studied in detail by ab-initio

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
53 Lattice vibration of Ce12xScxFe4Al8 Yan-mei Kanga,*, Nan-xian Chena,b
 

Summary:  developing a rigorous and concise approach to obtain the interatomic pair potentials based on the ab initio... be obtained by strict lattice inversion from cohesive energy that can be evaluated from direct ab initio... of an ab initio ...

  

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

 

Collection: Physics ; Materials Science

 
54 *Corresponding author. E-mail address: pederiva@science.unitn.it (F. Pederiva)
 

Summary:  interaction, and an ab-initio three-body force were used. The ground state was projected starting from... the equation of state at ¹"0 for BCC and HCP He with di!usion Monte Carlo. The most recent SAPT2 interatomic... ; Interatomic interaction; Solid He Obtaining a satisfactory theoretical equation of state (EOS) for solid He

  

Source: Boninsegni, Massimo - Department of Physics, University of Alberta

 

Collection: Physics

 
55 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) for an Al-Co-Ni compound in a particular qua- sicrystalline... the electron density. Even with this simplification, full ab-initio * *DFT electronic- structure ...

  

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

 

Collection: Physics

 
56 Project Summary and Objectives Multiscale Modeling of the Deformation of Advanced Ferritic Steels for Generation
 

Summary:  -planar cleavage of the steels, accounting for local chemistry. We also complement these ab-initio calculations... with a hybrid ab-initio/ continuum 3-D model. One particular area of emphasis will be on dislocation interaction... also complement these ab-initio calculations with traditional Molecular Dynamics (MD) simulations

  

Source: Ghoniem, Nasr M. - Department of Materials Science and Engineering, University of California at Los Angeles

 

Collection: Materials Science

 
57 Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum D. E. Segall*
 

Summary:  to the forces which they experi- ence, as computed from either an interatomic potential or an ab initio method... that the ab initio energy land- scape is less corrugated than that of the interatomic potential by a factor... Ab ...

  

Source: Barr, Al - Computer Science Department, California Institute of Technology; California Institute of Technology, Center for Advanced Computing Research, Center for Simulation of Dynamic Response of Materials; Goddard III, William A. - Materials and Process Simulation Center & Department of Chemistry, California Institute of Technology

 

Collection: Computer Technologies and Information Sciences ; Materials Science

 
58 Accepted for publication in Nucl. Instr. Meth. Phys. Res. B. c fl Elsevier Science
 

Summary:  quantum mechanical ab initio software has made it both easy and increasingly common to determine specific... repulsive potentials for the ion pair of interest using ab initio methods (see eg. Refs. [5,6,25--28]). Most... it hard to deduce whether any systematic errors may be present in the results. Since ...

  

Source: Nordlund, Kai - Accelerator Laboratory, University of Helsinki

 

Collection: Physics

 
59 ccsd-00020095,version1-6Mar2006 preprint Magnetism of iron: from the bulk to the monoatomic wire
 

Summary:  moment as a function of the interatomic distance that can be obtained from an ab-initio calculation... is well established by comparing the results with those obtained by using an ab-initio code. This model... . In principle these properties can be determined from ab-initio calculations. However the computer ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
60 Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg+n and Mgn++n (n ~ 5)
 

Summary:  1335 Singly and doubly charged clusters of (S2) metals. Ab initio and model calculations on Mg... (Reçu le 7 janvier 1986, accepté le 7 avril 1986) Résumé. 2014 Des calculs ab initio précis incluant la... 2014 Accurate ab initio CI calculations on Mg+2 and Mg++2 ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics


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61 American Mineralogist, Volume 85, pages xxxxxx, 2000 0003-004X/00/0002xxx$05.00 xxxx
 

Summary:  to a test material. Of the EOS considered, when compared against ab initio compressional data for hcp... to ensure that the appropriate (ideally obtained from experiments or ab initio calculations) and equa... varies as a function of pressure, using pressure-volume data obtained from ab ...

  

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

 

Collection: Chemistry ; Geosciences ; Materials Science

 
62 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

 
63 ENERGETIC MATERIALS AT HIGH COMPRESSION: FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY AND REACTIVE
 

Summary:  ReaxFF has been developed based on fitting of an ab-initio database of H-C-N-O chemistry... of pentaerythritol tetranitrate (PETN) at high compression using classical reactive interatomic potential Reax... were also calculated by both ReaxFF and DFT. Keywords: Energetic materials, PETN, interatomic

  

Source: Oleynik, Ivan - Department of Physics, University of South Florida

 

Collection: Physics ; Materials Science

 
64 Protein Science (1998), 7: 1998-2003. Cambridge University Press. Printed in the USA. Copyright 1998 The Protein Society
 

Summary:  . In the context of more recent ab initio folding studies, these methods have harnessed inter-atomic distance... of Medicine, Saint Louis, Missouri 63110; e-mail:ponder@dasher.wustl.edu. Abstract For successful ab initio... in an average coordinate RMS error of 4.38 Å. Keywords: ...

  

Source: Huang, Enoch S. - Bioinformatics Program, Boston University; Ponder, Jay - Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis

 

Collection: Biology and Medicine ; Biotechnology

 
65 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... on the valence electronic degrees of freedom, which are important for understanding ...

  

Source: Rappe, Andrew M. - Departments of Chemistry & Materials Science and Engineering, University of Pennsylvania

 

Collection: Materials Science ; Chemistry

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

Summary:  they modelled Fe melting using interatomic potentials fitted to ab initio surfaces. We discovered, however... .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 ...

  

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 Sulphate adsorption at the Fe (hydr)oxideH2O interface: comparison of cluster and periodic slab
 

Summary:  cluster model calculations. The periodic slab DFT calculations were performed with the Vienna ab initio... . This variability, however, can be estimated with ab initio molecular dynamics (AIMD) simulations. Constant tempera... and Clay Minerals, 30, 97­102. Hay, P.J. & Wadt, W.R. 1985. ...

  

Source: Sparks, Donald L. - Department of Plant and Soil Sciences, University of Delaware

 

Collection: Environmental Management and Restoration Technologies

 
68 J PHYS IV FRANCE 7 (1 997) Colloque C2, SupplCment au Journal d e Physique I11 d'avril 1997
 

Summary:  valence spinel LiMnz04( L ~ M I I ~ M ~ ' V ~ ~ ) ,and investigatethe potential of ab initio curved... was perfomed by standardprocedures described elsewhere [4,51. Ab initio curved- wave multiple scattering~ ( k... 5 tMnOz product of LiMn204with ab initio simulations ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
69 ENS'05 Paris, France, 14-16 December 2005 STRUCTURE, MAGNETISM AND DYNAMICS OF
 

Summary:  general ab initio point of view the interactions between the atoms at the local scale and the inherent... the density functional theory [4], one of the most successful ab initio methods able to deal with transition... elements in a tractable way. More technical details on our ab ...

  

Source: Ecole Polytechnique, Centre de mathématiques

 

Collection: Mathematics

 
70 P... ,,RG He, Ne, Ar... interactions: Ab initio potentials and collision Department of Chemistry, Oakland University, Rochester, Michigan 48309
 

Summary:  RG Cl,,2 P... ,,RG He, Ne, Ar... interactions: Ab initio potentials and collision properties R... initio and previously available empirical potentials. The performance of ab initio potentials... . The accuracy of these empirical potentials was also challenged by the re- cent ...

  

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

 

Collection: Physics ; Chemistry

 
71 VOLUME 77, NUMBER 21 P H Y S I C A L R E V I E W L E T T E R S 18 NOVEMBER 1996 Modeling of Covalent Bonding in Solids by Inversion of Cohesive Energy Curves
 

Summary:  and then adjust parameters to fit a data- base of ab initio structural energies [1]. The reliance on intuition... and fitting leads to the two questions that moti- vate our work: (1) Is there an ab initio justification... new potentials directly from ab initio energy ...

  

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

 
72 Computational materials science and engineering (CMSE) is a relatively young field. The first-known case study of materials that used digital computers was made shortly after the Second World
 

Summary:  of the atomic numbers only. For this reason, the technique is often called the first-principles or ab initio... , and how detailed interatomic interactions influence the microstructure and defect structures. The efforts... or interatomic interaction), one can simulate, or mimic, the entire physical process of ...

  

Source: Li, Mo - School of Materials Science and Engineering, Georgia Institute of Technology

 

Collection: Materials Science

 
73 Materials Science and Engineering A309310 (2001) 129132 Point defect interaction with dislocations in silicon
 

Summary:  a combination of zero-temperature ab initio total energy calculations with finite temperature free... - bination of ab initio calculations for the zero-temperature energetics with classical molecular dynamics... . The ab initio calculations considered two distinct ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
74 Length Scales at which Classical Elasticity Breaks Down for Various Materials R. Maranganti and P. Sharma*
 

Summary:  materials. Using a combination of empirical molecular dynamics and lattice dynamics (empirical and ab initio... empirical or ab initio lattice-dynamics and estimate the values of the independent components of tensors d... elasticity Eq. (6) and the discrete 3N 3N dynamical matrix obtained by empirical or ...

  

Source: Sharma, Pradeep - Department of Mechanical Engineering, University of Houston

 

Collection: Materials Science ; Engineering

 
75 IOP PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 22 (2010) 055401 (8pp) doi:10.1088/0953-8984/22/5/055401
 

Summary:  be based on empirical potential models, which can be fitted to ab initio or experimental data. While many... predictions with ab initio data. 2. The MEAM model for gold and silicon 2.1. The functional form The MEAM... to these values, after adjusting for the known differences between ab ...

  

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

 

Collection: Fission and Nuclear Technologies ; Materials Science

 
76 Vol. 34 (2003) ACTA PHYSICA POLONICA B No 2 DEFINING METALLICITY
 

Summary:  the long-range Coulomb inter- action) with an ab initio optimization of the single-particle (Wannier) func... ]. We have already shown [6] that such a combined exact diagonalization #22; ab initio study of the one... localization criterion. Namely, for the interatomic distance a #25; 3a 0 ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

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

Summary:  and chloride anion with Ar and Kr. Analytical fits to the ab initio points were shown to provide the consistent... molecular complexes like RgX2 13 or RgHX.14 The RgX systems present a challenge for modern ab initio... the state- of-art ab initio calculations were ...

  

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

 

Collection: Physics ; Chemistry

 
78 Vol. 34 (2003) ACTA PHYSICA POLONICA B No 2 ON METAL INSULATOR TRANSITION
 

Summary:  numerical scheme combining Lanczos diagonali- zation in the Fock space with an ab initio renormalization... the results were obtained for Extended Hubbard model [11], within a combined exact diagonalization-ab initio... the combined exact diagonalization #22; ab ...

  

Source: Magiera, Andrzej - Instytut Fizyki, Uniwersytet Jagiellonski

 

Collection: Physics

 
79 Preprint of Nucl. Instr. Meth. Phys. Res. B 88 (1994) 382 c fl Elsevier Science B. V. 1
 

Summary:  V Si ions in a­ Si are calculated in full molecular dynamics (MD) sim­ ulations using an ab­initio... to obtain the ab­initio potential are described in Ch. 3. The simulated range profiles are compared in Ch. 4... of the lattice Si atoms in a­Si [31] were based on ab­initio MD simulations [32,33]. The starting position

  

Source: Nordlund, Kai - Accelerator Laboratory, University of Helsinki

 

Collection: Physics

 
80 Bond-order potential for silicon B. A. Gillespie,1 X. W. Zhou,2 D. A. Murdick,1 H. N. G. Wadley,1 R. Drautz,3 and D. G. Pettifor3
 

Summary:  potential is parametrized using ab initio and experimental data for the diamond cubic, simple cubic, face... lie between the ab initio and Monte Carlo approaches in both computational efficiency and predictive... with experimental and ab initio data. II. ANALYTIC ...

  

Source: Wadley, Haydn - Intelligent Processing of Materials Laboratory & Department of Materials Science and Engineering, University of Virginia

 

Collection: Materials Science


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81 Prorein Science (1998). 7:1998-2003.CambridgeUniversityPress.Printed in the USA Copyright 0 1998TheProteinSociety
 

Summary:  ,1998; ACCEPTEDJune I, 1998) Abstract For successful ab initio protein structure prediction, a method is needed... these restraints resulted in an average coordinate RMS error of 4.38 A. Keywords: ab initio folding; distance... . So-called "ab initio" computationalap- ...

  

Source: Samudrala, Ram - Department of Microbiology, University of Washington at Seattle

 

Collection: Biotechnology ; Biology and Medicine

 
82 Nonconventional tight-binding method for the calculation of the total energy and spectroscopic energies of atomic clusters: Transferable parameters for silicon
 

Summary:  of the above properties with accuracy comparable to state-of-the-art ab initio methods. This dem- onstrates... simulations. It offers a reasonable com- promise between classical interaction potentials and ab initio... using experi- mental and ab initio data for small ...

  

Source: Swihart, Mark T. - Department of Chemical and Biological Engineering, State University of New York at Buffalo

 

Collection: Materials Science

 
83 Eur. Phys. J. D 16, 3336 (2001) THE EUROPEAN
 

Summary:  studied the atomic structure and the electronic properties of Ban clusters by the ab initio molecular... with a compact structure are very stable. In this paper, by using the ab initio molecular dynam- ics method, we... approximation [7­9]. The struc- tures of clusters are optimized by the ...

  

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

 

Collection: Materials Science ; Physics

 
84 New Forcefields for Modeling Biomineralization Processes Colin L. Freeman* and John H. Harding
 

Summary:  comparing the results from ab initio and other potential-based calculations demonstrate that the new... , see ref 1). However, drawbacks remain with all theoretical approaches. Ab initio methods cannot... . Additional reference was also made to ab initio calculations ...

  

Source: Elliott, James - Department of Materials Science and Metallurgy, University of Cambridge

 

Collection: Materials Science

 
85 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 16 (2004) 25072514 PII: S0953-8984(04)76291-8
 

Summary:  . The invention of the ab initio molecular dynamics method, in which the interatomic forces are calculated based... (2004) 2507­2514 PII: S0953-8984(04)76291-8 Ab initio molecular dynamics simulation on temperature... carried out ab initio ...

  

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

 

Collection: Materials Science ; Physics

 
86 IBMM 2010 Montral, August 22-27, 2010 Simulation of Ion Implantation into Nuclear Materials and Comparison with Experiment
 

Summary:  (or ab initio calculated) values such as lattice constants, cohesive energies, or elastic constants... developed based on a force-matching method data from ab initio calculations or were fitted to existing... by the force matching method applied to a dataset of energies and forces from ...

  

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

 

Collection: Mathematics ; Computer Technologies and Information Sciences

 
87 Ab initio potentials for the S,,3 Pj...rare gas dimers: Implementation
 

Summary:  Ab initio potentials for the S,,3 Pj...­rare gas dimers: Implementation for elastic and inelastic... states are calculated ab initio using an unrestricted CCSD T level of theory and extended correlation... , whose validity is verified by the direct ab initio ...

  

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

 

Collection: Physics ; Chemistry

 
88 3Reviews in Mineralogy & Geochemistry Vol. 71 pp. XXX-XXX, 2009
 

Summary:  be calculated in the framework of the QHA; in the "Ab Initio Phonons" section, we describe the DFPT approach... Properties from Ab Initio Quasi-Harmonic Phonons 3 C T k T V B D ( ) ( )= 1 12 5 3 4 3 where... by extensive numeric experience. Ab InItIo PHononS ...

  

Source: Giannozzi, Paolo - Dipartimento di Fisica, Università degli Studi di Udine

 

Collection: Physics

 
89 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

 
90 InAsGaAs square nanomesas: Multimillion-atom molecular dynamics simulations on parallel computers
 

Summary:  for the 100 orientation, it also yields (1 2) dimer lengths in accordance with ab initio calculations. Large... .47122 TABLE IV. MD, CG, ab initio calculations, and experiment results for GaAs surface energies of the 100... orientations are reasonable com- pared with the ab ...

  

Source: Southern California, University of - Collaboratory for Advanced Computing and Simulations (CACS)

 

Collection: Engineering ; Computer Technologies and Information Sciences

 
91 Philosophical Magazine, 21 Jan11 Feb 2004 Vol. 84, Nos. 35, 415428
 

Summary:  et al. 2001a,b, Mrovec 2002) and most recently by ab-initio 416 V. Vitek #12;density functional... pair potentials to ab-initio DFT-based methods (Vitek 1968, 1974, Basinski et al. 1971, Duesbery 1989... and niobium (Duesbery and Vitek 1998, Ito and Vitek 2001), ab-initio DFT-based calculations for ...

  

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

 

Collection: Materials Science

 
92 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

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

Summary:  and compared with those evaluated ab initio. The transferability of the BOP to atomic configurations... ab initio calculations and the observed glide behavior not only agrees with available ab initio data... in properties of specific materials. This has been ...

  

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

 

Collection: Materials Science

 
94 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

 
95 Journal of the Mechanics and Physics of Solids 52 (2004) 977998
 

Summary:  Tight-Binding ab initio Lattice-dynamical Model [6] [14] [13] [16] [12] [11][15] [10] [9] [8] [7] [6] [5... -binding method, and ab initio calculations. [1]: Robertson et al. (1992); [2]: Overney et al. (1993); [3]: Molina... -Portal, D., Artacho, E., Soler, J.M., Rubio, A., OrdejÃon, P., 1999. ...

  

Source: Geubelle, Philippe H. - Department of Aerospace Engineering, University of Illinois at Urbana-Champaign; Jiang, Hanqing - Department of Mechanical and Aerospace Engineering, Arizona State University

 

Collection: Engineering ; Materials Science

 
96 INSTITUTE OF PHYSICS PUBLISHING JOURNAL OF PHYSICS: CONDENSED MATTER J. Phys.: Condens. Matter 17 (2005) 61236137 doi:10.1088/0953-8984/17/39/002
 

Summary:  for compound semiconductors, such as GaAs, fail to correctly predict the ab initio calculated... energies and structures. Ab initio methods can provide the needed level of energy precision [1, 2... with previous ab initio calculations [1]. 2.2. Surface free energy ...

  

Source: Wadley, Haydn - Intelligent Processing of Materials Laboratory & Department of Materials Science and Engineering, University of Virginia

 

Collection: Materials Science

 
97 Surface Review and Letters, Vol. 6, No. 5 (1999) 903906 c World Scientific Publishing Company
 

Summary:  Surface Review and Letters, Vol. 6, No. 5 (1999) 903­906 c World Scientific Publishing Company AB-INITIO... of the Pd(110)-c(4 × 2)-benzene system is determined ab initio for three different azimuthal angles... bond, and, given the broken hexagonal symmetry, #12;Ab-Initio Study of the Structure of ...

  

Source: Dal Corso, Andrea - Condensed Matter Sector, Scuola Internazionale Superiore di Studi Avanzati (SISSA)

 

Collection: Physics ; Materials Science

 
98 Ab-initio energetics of transition metal ordering in decagonal Al-Co-Cu Michael Widom* and Ibrahim Al-Lehyani
 

Summary:  Ab-initio energetics of transition metal ordering in decagonal Al... _______________________________________________________________________________* *__ Abstract We perform ab-initio total energy calculations for approximants to a model o* *f decagonal... of the single-arrow Penrose matching rules. Keywords: Decagonal ...

  

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

 

Collection: Physics

 
99 Time-dependent transport through molecular junctions San-Huang Ke,1,a
 

Summary:  's functions in the time domain with electronic structure information coming from ab initio density functional... with atomic details described by ab initio electronic structure calculations18,19,23 are still lacking because... reduces, in large part, the computational effort and makes this method a practical ...

  

Source: Baranger, Harold U. - Department of Physics, Duke University

 

Collection: Physics

 
100 Surface Science 426 (1999) L441L446 www.elsevier.nl/locate/susc Surface Science Letters
 

Summary:  as ab initio simulations including the two tips. The wire thinning is well explained in terms... body potentials [1,4,5], and alsoconditions ranging from room temperature under by ab initio MD... calculated using free- electron [7­9], tight binding [10] and ab ...

  

Source: Dal Corso, Andrea - Condensed Matter Sector, Scuola Internazionale Superiore di Studi Avanzati (SISSA)

 

Collection: Physics ; Materials Science


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