Material simulations with tight-binding molecular dynamics

Tight-binding molecular-dynamics has recently emerged as a useful method for atomistic simulation study of realistic materials. The method incorporates electronic structure calculation into molecular dynamics through an empirical tight-binding Hamiltonian and bridges the gap between ab initio molecular dynamics and simulations using empirical classical potentials. This article reviews some achievements and discusses some recent developments in materials simulations with tight-binding molecular dynamics.

[1]  M. Yin,et al.  Theory of lattice-dynamical properties of solids: Application to Si and Ge , 1982 .

[2]  F. Bundy.  Melting of Graphite at Very High Pressure , 1963 .

[3]  Car,et al.  Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study. , 1991, Physical Review B (Condensed Matter).

[4]  K. Ho,et al.  Relative stability of C78 isomers , 1992 .

[5]  A tight-binding molecular dynamics simulation of the melting and solidification of silicon , 1994 .

[6]  Wang,et al.  Systematic study of structures and stabilities of fullerenes. , 1992, Physical review. B, Condensed matter.

[7]  C. Wang,et al.  Tight-binding molecular dynamics with linear system-size scaling , 1994 .

[8]  M. Baskes,et al.  Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals , 1984 .

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

[10]  Che Ting Chan,et al.  The geometry of small fullerene cages: C20 to C70 , 1992 .

[11]  J. Nørskov,et al.  Effective-medium tight-binding model for silicon. , 1994, Physical review. B, Condensed matter.

[12]  Biswas,et al.  Interatomic potentials for silicon structural energies. , 1985, Physical review letters.

[13]  Car,et al.  Ab initio calculation of properties of carbon in the amorphous and liquid states. , 1990, Physical review. B, Condensed matter.

[14]  Yoshio Waseda,et al.  Structure of molten silicon and germanium by X-ray diffraction , 1975 .

[15]  Clinton.  Phase determination in x-ray and neutron reflectivity using logarithmic dispersion relations. , 1993, Physical review. B, Condensed matter.

[16]  L. Wille,et al.  Computational complexity of the ground-state determination of atomic clusters , 1985 .

[17]  Parrinello,et al.  Au(100) surface reconstruction. , 1986, Physical review letters.

[18]  Patrick W. Fowler,et al.  Faraday communications. An end to the search for the ground state of C84 , 1992 .

[19]  Walter A. Harrison,et al.  Electronic structure and the properties of solids , 1980 .

[20]  Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the effective-medium tight-binding model , 1996, cond-mat/9604012.

[21]  C. Wang,et al.  Electronic structures of C82 fullerene isomers , 1994 .

[22]  M. Silbert.  The Molten State of Matter , 1979 .

[23]  Galli,et al.  Electronic-structure calculations and molecular-dynamics simulations with linear system-size scaling. , 1994, Physical review. B, Condensed matter.

[24]  Car,et al.  Bonding and disorder in liquid silicon. , 1989, Physical Review Letters.

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

[26]  K. Laasonen,et al.  Molecular dynamics using the tight-binding approximation: application to liquid silicon , 1991 .

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

[28]  Colombo,et al.  Efficient linear scaling algorithm for tight-binding molecular dynamics. , 1994, Physical review letters.

[29]  Car,et al.  Orbital formulation for electronic-structure calculations with linear system-size scaling. , 1993, Physical review. B, Condensed matter.

[30]  Yang,et al.  Direct calculation of electron density in density-functional theory. , 1991, Physical review letters.

[31]  Broughton Jq,et al.  Simulation of silicon clusters and surfaces via tight-binding molecular dynamics. , 1989 .

[32]  Jeremy Q. Broughton,et al.  Electrical conductivity and electronic properties of liquid silicon , 1987 .

[33]  J. Grossman,et al.  Structure and stability of molecular carbon: Importance of electron correlation. , 1995, Physical review letters.

[34]  Li,et al.  Radial distribution function of amorphous carbon. , 1990, Physical review letters.

[35]  Wang,et al.  Tight-binding molecular-dynamics study of phonon anharmonic effects in silicon and diamond. , 1990, Physical review. B, Condensed matter.

[36]  D. Chadi.  Theoretical study of the atomic structure of silicon (211), (311), and (331) surfaces , 1984 .

[37]  M. Parrinello,et al.  Melting of Diamond at High Pressure , 1990, Science.

[38]  Daw.  Model for energetics of solids based on the density matrix. , 1993, Physical review. B, Condensed matter.

[39]  Martin,et al.  Structural and electronic properties of amorphous carbon. , 1989, Physical review letters.

[40]  Che Ting Chan,et al.  Disintegration and formation of fullerene (C60) , 1992 .

[41]  Isao Ikemoto,et al.  NMR characterization of isomers of C78, C82 and C84 fullerenes , 1992, Nature.

[42]  Broughton,et al.  Phase diagram of silicon by molecular dynamics. , 1987, Physical review. B, Condensed matter.

[43]  Ove Jepsen,et al.  Explicit, First-Principles Tight-Binding Theory , 1984 .

[44]  S. Sawada.  New tight-binding model of silicon for theoretical studies of surfaces , 1990 .

[45]  C. Wang,et al.  The electronic structure of diamond-like amorphous carbon , 1994 .

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

[47]  Chou,et al.  Tight-binding model with intra-atomic matrix elements. , 1994, Physical review. B, Condensed matter.

[48]  John H. Holland,et al.  Adaptation in Natural and Artificial Systems: An Introductory Analysis with Applications to Biology, Control, and Artificial Intelligence , 1992 .

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

[50]  Wang,et al.  Tight-binding molecular-dynamics study of liquid Si. , 1992, Physical review. B, Condensed matter.

[51]  Chan,et al.  Theory of the thermal expansion of Si and diamond. , 1991, Physical review. B, Condensed matter.

[52]  Chan,et al.  Simulated-annealing studies of structural trends in carbon clusters. , 1993, Physical review. B, Condensed matter.

[53]  K. Ho,et al.  Which D2 fullerene isomer of C84 has been observed , 1993 .

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

[55]  K. Ho,et al.  Environment-dependent tight-binding potential model , 1996 .

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

[57]  J. Tersoff,et al.  New empirical approach for the structure and energy of covalent systems. , 1988, Physical review. B, Condensed matter.

[58]  Wang,et al.  Structure, dynamics, and electronic properties of diamondlike amorphous carbon. , 1993, Physical review letters.

[59]  Robert L. Whetten,et al.  Beyond C60: the higher fullerenes , 1992 .

[60]  Landman,et al.  Preparation and melting of amorphous silicon by molecular-dynamics simulations. , 1988, Physical review. B, Condensed matter.

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

[62]  Bowei Zhang,et al.  Structures of large fullerenes: C60 to C94 , 1992 .

[63]  Galli,et al.  Large scsle quantum simulations: C60 Impacts on a semiconducting surface. , 1994, Physical review letters.

[64]  L. Colombo,et al.  Simulation of the Amorphous-Silicon Properties and Their Dependence on Sample Preparation , 1993 .

[65]  A. J. Skinner,et al.  Generating Transferable Tight-Binding Parameters: Application to Silicon , 1989 .

[66]  Milani,et al.  Simulated annealing of carbon clusters. , 1990, Physical review. B, Condensed matter.

[67]  Cowley.  Lattice dynamics of silicon with empirical many-body potentials. , 1988, Physical review letters.

[68]  Wang,et al.  Tight-binding molecular-dynamics study of defects in silicon. , 1991, Physical Review Letters.

[69]  M. Balkanski,et al.  Anharmonic effects in light scattering due to optical phonons in silicon , 1983 .

[70]  Wang,et al.  Structure and dynamics of C60 and C70 from tight-binding molecular dynamics. , 1992, Physical review. B, Condensed matter.

[71]  M. Kohyama.  On the transferable SETB method for Si , 1991 .

[72]  K. Ho,et al.  Search for the ground‐state structure of C84 , 1992 .

[73]  David Alan Drabold,et al.  Maximum entropy approach for linear scaling in the electronic structure problem. , 1993, Physical review letters.

[74]  Chelikowsky.  Nucleation of C60 clusters. , 1991, Physical review letters.

[75]  K. Ho,et al.  Structural trends in amorphous carbon , 1994 .

[76]  Wang,et al.  Tight-binding molecular-dynamics study of amorphous carbon. , 1993, Physical review letters.

[77]  Chou,et al.  Tight-binding total-energy models for silicon and germanium. , 1993, Physical review. B, Condensed matter.

[78]  Allen,et al.  New technique for molecular-dynamics computer simulations: Hellmann-Feynman theorem and subspace Hamiltonian approach. , 1986, Physical Review B (Condensed Matter).

[79]  D. Chadi.  Energy-Minimization Approach to the Atomic Geometry of Semiconductor Surfaces , 1978 .

[80]  Ho,et al.  Molecular geometry optimization with a genetic algorithm. , 1995, Physical review letters.

[81]  Mckenzie,et al.  Neutron-scattering studies of the structure of highly tetrahedral amorphous diamondlike carbon. , 1991, Physical review letters.

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

[83]  Wang,et al.  Structure and dynamics of liquid carbon. , 1993, Physical review. B, Condensed matter.

[84]  J. Tersoff,et al.  Empirical interatomic potential for carbon, with application to amorphous carbon. , 1988, Physical review letters.

[85]  K. Laasonen,et al.  Molecular dynamics using the tight-binding approximation , 1990 .

[86]  Wang,et al.  Structural and electronic properties of C84: A first-principles study. , 1992, Physical review letters.

[87]  Wang,et al.  Simple quantum-mechanical model of covalent bonding using a tight-binding basis. , 1992, Physical review. B, Condensed matter.

[88]  P. Giannozzi,et al.  Towards Very Large-Scale Electronic-Structure Calculations , 1992 .

[89]  Martin,et al.  Unconstrained minimization approach for electronic computations that scales linearly with system size. , 1993, Physical review. B, Condensed matter.

[90]  Cohen,et al.  Tight-binding total-energy method for transition and noble metals. , 1994, Physical review. B, Condensed matter.

[91]  Chelikowsky,et al.  First-principles simulation of liquid silicon using Langevin dynamics with quantum interatomic forces. , 1994, Physical review. B, Condensed matter.