First-principles Molecular Dynamics

We review the foundations and practical implementation of first-principles molecular dynamics and discuss some applications of the method to disordered systems and surfaces.

[1]  O. Sankey,et al.  Ab initio multicenter tight-binding model for molecular-dynamics simulations and other applications in covalent systems. , 1989, Physical review. B, Condensed matter.

[2]  F. Himpsel,et al.  Structure analysis of Si(111)21 with low-energy electron diffraction , 1984 .

[3]  M. Parrinello,et al.  Theoretical study of molten KSi , 1991 .

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

[5]  Jones,et al.  First-principles molecular-dynamics simulation of liquid and amorphous selenium. , 1991, Physical review. B, Condensed matter.

[6]  Scheffler,et al.  Analysis of separable potentials. , 1991, Physical review. B, Condensed matter.

[7]  D. Remler,et al.  Molecular dynamics without effective potentials via the Car-Parrinello approach , 1990 .

[8]  S. Nosé.  A molecular dynamics method for simulations in the canonical ensemble , 1984 .

[9]  Parrinello,et al.  Adiabaticity in first-principles molecular dynamics. , 1992, Physical review. B, Condensed matter.

[10]  Andreoni,et al.  Electronic and vibrational properties of C60 at finite temperature from ab initio molecular dynamics. , 1991, Physical review. B, Condensed matter.

[11]  D. Haneman.  Surfaces of silicon , 1987 .

[12]  B. Pate.  The diamond surface: Atomic and electronic structure , 1984 .

[13]  M. Hove,et al.  Summary Abstract: Structural analysis of the diamond C(111)‐(2×1) reconstructed surface by low‐energy electron diffraction , 1988 .

[14]  Lin,et al.  Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations. , 1991, Physical review. B, Condensed matter.

[15]  R. Davis,et al.  Paramagnetic Defects in SiC Based Materials , 1992 .

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

[17]  G. Ciccotti,et al.  Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .

[18]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[19]  Structural properties of amorphous SiC via Ab-initio molecular dynamics , 1991 .

[20]  Scheffler,et al.  Ghost states for separable, norm-conserving, Iab initioP pseudopotentials. , 1990, Physical review. B, Condensed matter.

[21]  Warren E. Pickett,et al.  Pseudopotential methods in condensed matter applications , 1989 .

[22]  D. Price,et al.  Structure of liquid equiatomic potassium–lead alloy: A neutron diffraction experiment , 1987 .

[23]  Price,et al.  Two-stage melting in cesium lead alloys. , 1991, Physical review letters.

[24]  Baroni,et al.  Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation. , 1989, Physical review. B, Condensed matter.

[25]  Saboungi,et al.  Molecular-dynamics study of liquid NaPb, KPb, RbPb, and CsPb alloys. , 1990, Physical review. B, Condensed matter.

[26]  Ballone,et al.  Pseudopotentials for non-local-density functionals. , 1991, Physical review. B, Condensed matter.

[27]  A. Baldereschi,et al.  Mean-Value Point in the Brillouin Zone , 1973 .

[28]  Lee,et al.  Ab initio molecular dynamics for d-electron systems: Liquid copper at 1500 K. , 1992, Physical review letters.

[29]  Galli,et al.  Large scale electronic structure calculations. , 1992, Physical review letters.

[30]  Car,et al.  Structure of hydrogenated amorphous silicon from ab initio molecular dynamics. , 1991, Physical Review B (Condensed Matter).

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

[32]  Larson,et al.  Ab initio theory of the Si(111)-(7 x 7) surface reconstruction: A challenge for massively parallel computation. , 1992, Physical review letters.

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

[34]  Andreoni,et al.  Structural, electronic, and vibrational properties of Si(111)-2 x 1 from ab initio molecular dynamics. , 1990, Physical review letters.

[35]  Paul Bendt,et al.  Simultaneous Relaxation of Nuclear Geometries and Electric Charge Densities in Electronic Structure Theories , 1983 .

[36]  A. Pelton,et al.  Thermodynamic properties of liquid Rb-Pb alloys , 1990 .

[37]  E. Davidson.  The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .

[38]  Pastore,et al.  Theory of ab initio molecular-dynamics calculations. , 1991, Physical review. A, Atomic, molecular, and optical physics.

[39]  Scott Kirkpatrick,et al.  Optimization by simulated annealing: Quantitative studies , 1984 .

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

[41]  R. Feynman.  Forces in Molecules , 1939 .

[42]  A. Sproul,et al.  Structural study of hydrogenated amorphous silicon–carbon alloys , 1986 .

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

[44]  Energy surfaces and structure of S7O , 1989 .

[45]  Zhang,et al.  Atomic structure and bonding in liquid GaAs from Iab-initioP molecular dynamics. , 1990, Physical review. B, Condensed matter.

[46]  Galli,et al.  Reconstruction of the diamond (111) surface. , 1992, Physical review letters.

[47]  Car,et al.  Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study. , 1988, Physical review letters.

[48]  D. R. Hamann,et al.  Pseudopotentials that work: From H to Pu , 1982 .

[49]  Symmetry-breaking relaxation of vacancies on Si(111)2 x 1. , 1991, Physical review. B, Condensed matter.

[50]  G. V. Chester.  The theory of the interaction of electrons with lattice vibrations in metals , 1961 .

[51]  William H. Press,et al.  Numerical recipes , 1990 .

[52]  Elliott.  Origin of the first sharp diffraction peak in the structure factor of covalent glasses. , 1991, Physical review letters.

[53]  Galli,et al.  Accurate pseudopotential local-density-approximation computations for neutral and ionized dimers of the IB and IIB groups. , 1990, Physical review. B, Condensed matter.

[54]  Broughton,et al.  Liquid arsenic: Comparison of ab initio and pair-potential predictions of molecular structure. , 1990, Physical review. B, Condensed matter.

[55]  Price,et al.  Structural properties of liquid alkali-metal-lead alloys: NaPb, KPb, RbPb, and CsPb. , 1989, Physical review. B, Condensed matter.

[56]  A. Zunger,et al.  A new method for diagonalising large matrices , 1985 .

[57]  Andreoni,et al.  Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations. , 1988, Physical review letters.

[58]  G. Kerker,et al.  Non-singular atomic pseudopotentials for solid state applications , 1980 .

[59]  First-principles molecular dynamics for metals. , 1989, Physical review. B, Condensed matter.

[60]  M. Parrinello,et al.  Temperature and Segregation Effects in Alkali-Metal Microclusters from ab initio Molecular Dynamics Simulations , 1989 .

[61]  Lee,et al.  Ab initio studies on high pressure phases of ice. , 1992, Physical review letters.

[62]  Kubiak,et al.  Normally unoccupied states on C(111) (diamond) (2 x 1): Support for a relaxed pi -bonded chain model. , 1989, Physical review. B, Condensed matter.

[63]  W. Geertsma.  THE STABILITY OF SOLID AND LIQUID COMPOUNDS WITH STRONG ANION ANION INTERACTIONS , 1990 .

[64]  D. Hamann,et al.  Norm-Conserving Pseudopotentials , 1979 .

[65]  Shirley,et al.  Extended norm-conserving pseudopotentials. , 1989, Physical review. B, Condensed matter.

[66]  R. Car,et al.  Ab initio molecular dynamics simulation of liquid NaSn alloy , 1992 .

[67]  Hamann.  Generalized norm-conserving pseudopotentials. , 1989, Physical review. B, Condensed matter.

[68]  Renata M. Wentzcovitch,et al.  First principles molecular dynamics of Li: Test of a new algorithm , 1991 .

[69]  M. Saboungi,et al.  Heat capacity of liquid equiatomic potassium–lead alloy: Anomalous temperature dependence , 1987 .

[70]  Williams,et al.  Augmented-plane-wave forces. , 1990, Physical review. B, Condensed matter.

[71]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[72]  W. Andreoni,et al.  Structural and electronic properties of sodium microclusters (n=2–20) at low and high temperatures: New insights from ab initio molecular dynamics studies , 1991 .

[73]  Surface phonons and dipole activity of Si(111)2 x 1 from ab initio calculations. , 1991, Physical review. B, Condensed matter.

[74]  Arias,et al.  Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions. , 1992, Physical review letters.

[75]  R. Nesper.  Structure and chemical bonding in zintl-phases containing lithium , 1990 .

[76]  J. V. D. Veen,et al.  Ion scattering determination of the atomic arrangement at polished diamond(111) surfaces before and after reconstruction , 1986 .

[77]  Buda,et al.  Proton diffusion in crystalline silicon. , 1989, Physical Review Letters.

[78]  E. Tosatti,et al.  Do we know the true structure of Ge(111)c(2×8)? , 1992 .

[79]  Bertoni,et al.  Microscopic struture of amorphous covalent alloys probed by ab initio molecular dynamics: SiC. , 1992, Physical review letters.

[80]  G. Vinke,et al.  Resistivity of liquid Rb-Pb and Cs-Pb alloys , 1986 .

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

[82]  Car,et al.  Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties. , 1991, Physical review. B, Condensed matter.

[83]  Michele Parrinello,et al.  Structural and electronic properties of C70 , 1992 .

[84]  Marvin L. Cohen,et al.  Special Points in the Brillouin Zone , 1973 .

[85]  Leonard Kleinman,et al.  Efficacious Form for Model Pseudopotentials , 1982 .

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

[87]  Ueda,et al.  Structural studies of Si(111)2 x 1 surfaces using low-energy electron diffraction. , 1986, Physical review. B, Condensed matter.

[88]  Michele Parrinello,et al.  Structure of sulfur clusters using simulated annealing: S2 to S13 , 1988 .

[89]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[90]  Price,et al.  Atomic motions in liquid KPb: A molecular-dynamics investigation. , 1990, Physical review. B, Condensed matter.

[91]  Martins,et al.  Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.

[92]  D. Vanderbilt,et al.  Optimally smooth norm-conserving pseudopotentials. , 1985, Physical review. B, Condensed matter.

[93]  K. Pandey.  New dimerized-chain model for the reconstruction of the diamond (111)-(2 × 1) surface , 1982 .

[94]  M. Parrinello,et al.  The structure of selenium clusters — Se3 TO Se8 , 1987 .

[95]  Williams,et al.  Simple formula for the atomic forces in the augmented-plane-wave method. , 1989, Physical review. B, Condensed matter.

[96]  R. Dreizler,et al.  Density-Functional Theory , 1990 .

[97]  C. V. D. Marel,et al.  THE ELECTRICAL-RESISTIVITY OF LIQUID LI-SN, NA-SN AND NA-PB ALLOYS - STRONG EFFECTS OF CHEMICAL INTERACTIONS , 1982 .

[98]  Lin,et al.  Ab initio total-energy calculations for extremely large systems: Application to the Takayanagi reconstruction of Si(111). , 1992, Physical review letters.

[99]  Jackson,et al.  Pseudoenergies for simulations on metallic systems. , 1991, Physical review. B, Condensed matter.

[100]  Allan,et al.  Molecular dynamics and ab initio total energy calculations. , 1986, Physical review letters.

[101]  Lee,et al.  Implementation of ultrasoft pseudopotentials in ab initio molecular dynamics. , 1991, Physical review. B, Condensed matter.

[102]  Allan,et al.  Solution of Schrödinger's equation for large systems. , 1989, Physical review. B, Condensed matter.

[103]  Michiel Sprik,et al.  COMPUTER-SIMULATION OF THE DYNAMICS OF INDUCED POLARIZATION FLUCTUATIONS IN WATER , 1991 .

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

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

[106]  F. Gygi,et al.  Adaptive Riemannian metric for plane-wave electronic-structure calculations , 1992 .

[107]  Car,et al.  Carbon: The nature of the liquid state. , 1989, Physical Review Letters.

[108]  C. D. Gelatt,et al.  Optimization by Simulated Annealing , 1983, Science.

[109]  Orlando,et al.  Ab initio Hartree-Fock study of tetragonal and cubic phases of zirconium dioxide. , 1992, Physical review. B, Condensed matter.

[110]  Baldereschi,et al.  Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon. , 1986, Physical review. B, Condensed matter.

[111]  K. Pandey,et al.  New π -Bonded Chain Model for Si(111)-(2×1) Surface , 1981 .

[112]  M. Saboungi,et al.  Heat capacity of some liquid Zintl compounds: Equiatomic alkali–lead alloys , 1988 .