Quantum‐Based Analytic Interatomic Forces and Materials Simulation

[1]  Che Ting Chan,et al.  A transferable tight-binding potential for carbon , 1992 .

[2]  D. Brenner,et al.  Coexistence Of Two Carbon Phases At Grain Boundaries In Polycrystalline Diamond , 1996 .

[3]  Foulkes,et al.  Tight-binding models and density-functional theory. , 1989, Physical review. B, Condensed matter.

[4]  Peter S. Lomdahl,et al.  LARGE-SCALE MOLECULAR DYNAMICS SIMULATIONS OF THREE-DIMENSIONAL DUCTILE FAILURE , 1997 .

[5]  Nelson,et al.  Semiempirical modified embedded-atom potentials for silicon and germanium. , 1989, Physical review. B, Condensed matter.

[6]  D. Brenner Chemical Dynamics and Bond-Order Potentials , 1996 .

[7]  Wang,et al.  Transferable tight-binding models for silicon. , 1994, Physical review. B, Condensed matter.

[8]  White,et al.  Detonations at nanometer resolution using molecular dynamics. , 1993, Physical review letters.

[9]  B. Alder,et al.  THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .

[10]  J. C. Slater,et al.  Simplified LCAO Method for the Periodic Potential Problem , 1954 .

[11]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[12]  Carlsson,et al.  Angular forces in group-VI transition metals: Application to W(100). , 1991, Physical review. B, Condensed matter.

[13]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[14]  J. Nørskov,et al.  Effective-medium theory of chemical binding: Application to chemisorption , 1980 .

[15]  Donald W. Brenner,et al.  Tersoff-Type Potentials for Carbon, Hydrogen and Oxygen , 1988 .

[16]  Michele Parrinello,et al.  Simulation of gold in the glue model , 1988 .

[17]  David Alan Drabold,et al.  Theory of diamondlike amorphous carbon. , 1994, Physical review. B, Condensed matter.

[18]  Donald W. Brenner,et al.  Simulated Tribochemistry: An Atomic-Scale View of the Wear of Diamond , 1994 .

[19]  Foiles Interatomic interactions for Mo and W based on the low-order moments of the density of states. , 1993, Physical review. B, Condensed matter.

[20]  Li,et al.  Density-matrix electronic-structure method with linear system-size scaling. , 1993, Physical review. B, Condensed matter.

[21]  D. Brenner,et al.  Molecular Dynamics Simulations of Dimer Opening on a Diamond {001}(2x1) Surface , 1992, Science.

[22]  Harris Simplified method for calculating the energy of weakly interacting fragments. , 1985, Physical review. B, Condensed matter.

[23]  John R. Smith,et al.  Universal features of bonding in metals , 1983 .

[24]  J. Tersoff,et al.  New empirical model for the structural properties of silicon. , 1986, Physical review letters.

[25]  D. Brenner,et al.  Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. , 1990, Physical review. B, Condensed matter.

[26]  G. Vineyard,et al.  THE DYNAMICS OF RADIATION DAMAGE , 1960 .

[27]  S. Foiles Embedded-Atom and Related Methods for Modeling Metallic Systems , 1996 .

[28]  M. Finnis,et al.  A simple empirical N-body potential for transition metals , 1984 .

[29]  P. J. Restle,et al.  Hall effect, anisotropy, and temperature-dependence measurements of1fnoise in silicon on sapphire , 1983 .

[30]  Car,et al.  Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.

[31]  Weber,et al.  Computer simulation of local order in condensed phases of silicon. , 1985, Physical review. B, Condensed matter.

[32]  A. Horsfield,et al.  Tight-Binding Theory and Computational Materials Synthesis , 1996 .

[33]  V. Heine,et al.  Self-consistency in total energy calculations: implications for empirical and semi-empirical schemes , 1991 .

[34]  Aneesur Rahman,et al.  Correlations in the Motion of Atoms in Liquid Argon , 1964 .

[35]  F. Cyrot-Lackmann Sur le calcul de la cohésion et de la tension superficielle des métaux de transition par une méthode de liaisons fortes , 1968 .

[36]  M. Finnis,et al.  The Harris functional applied to surface and vacancy formation energies in aluminium , 1990 .

[37]  Methfessel,et al.  Cohesive properties of solids calculated with the simplified total-energy functional of Harris. , 1988, Physical review. B, Condensed matter.

[38]  J. Hirschfelder,et al.  Reactions Involving Hydrogen Molecules and Atoms , 1936 .

[39]  D. Chadi 110) surface atomic structures of covalent and ionic semiconductors , 1979 .

[40]  R. Biswas,et al.  Phonon Instabilities in Electronically Excited Semiconductors , 1983 .

[41]  J. Tersoff,et al.  Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. , 1989, Physical review. B, Condensed matter.

[42]  Menon,et al.  Nonorthogonal tight-binding molecular-dynamics study of silicon clusters. , 1993, Physical review. B, Condensed matter.

[43]  B. Garrison,et al.  A microscopic view of particle bombardment of organic films , 1995 .

[44]  Richard J. Needs,et al.  Tests of the Harris energy functional , 1989 .

[45]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[46]  Abell Empirical chemical pseudopotential theory of molecular and metallic bonding. , 1985, Physical review. B, Condensed matter.

[47]  Jacobsen,et al.  Interatomic interactions in the effective-medium theory. , 1987, Physical review. B, Condensed matter.

[48]  Donald W. Brenner,et al.  Surface patterning by atomically-controlled chemical forces : molecular dynamics simulations , 1994 .

[49]  M. Baskes,et al.  Semiempirical, Quantum Mechanical Calculation of Hydrogen Embrittlement in Metals , 1983 .