Ab initio molecular dynamics for liquid metals.
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[1] Lee,et al. Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. , 1993, Physical review. B, Condensed matter.
[2] S. Nosé. A unified formulation of the constant temperature molecular dynamics methods , 1984 .
[3] R. Feynman. Forces in Molecules , 1939 .
[4] Arias,et al. Ab initio molecular dynamics: Analytically continued energy functionals and insights into iterative solutions. , 1992, Physical review letters.
[5] First-principles molecular dynamics for metals. , 1989, Physical review. B, Condensed matter.
[6] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[7] D. Vanderbilt,et al. Optimally smooth norm-conserving pseudopotentials. , 1985, Physical review. B, Condensed matter.
[8] William H. Press,et al. Numerical recipes , 1990 .
[9] R. O. Jones,et al. The density functional formalism, its applications and prospects , 1989 .
[10] J. Hafner,et al. A molecular dynamics study of the structure of liquid germanium , 1989 .
[11] Hafner,et al. Ab initio molecular dynamics for open-shell transition metals. , 1993, Physical review. B, Condensed matter.
[12] G. Kerker. Efficient iteration scheme for self-consistent pseudopotential calculations , 1981 .
[13] Yoshio Waseda,et al. The Structure of Non-Crystalline Materials: Liquids and Amorphous Solids , 1980 .
[14] Arias,et al. Ab initio molecular-dynamics techniques extended to large-length-scale systems. , 1992, Physical review. B, Condensed matter.
[15] Car,et al. Structural, bonding, dynamical, and electronic properties of liquid silicon: An ab initio molecular-dynamics study. , 1991, Physical Review B (Condensed Matter).
[16] Georg Kresse,et al. Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements , 1994 .
[17] J. Hafner. From Hamiltonians to Phase Diagrams , 1985 .
[18] Hafner,et al. Structural modeling of transition-metal-metalloid glasses by use of tight-binding-bond forces. , 1993, Physical review. B, Condensed matter.
[19] T. Arias,et al. Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co , 1992 .
[20] A. Wright,et al. A neutron diffraction study of the structure of evaporated amorphous germanium , 1982 .
[21] M. Parrinello,et al. Ab-initio molecular-dynamics of liquid and amorphous semiconductors , 1989 .
[22] Hafner,et al. Hybridized nearly-free-electron tight-binding-bond approach to interatomic forces in disordered transition-metal alloys. II. Modeling of metallic glasses. , 1992, Physical review. B, Condensed matter.
[23] D. Vanderbilt,et al. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.
[24] Hafner,et al. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.
[25] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[26] Car,et al. Amorphous silicon studied by ab initio molecular dynamics: Preparation, structure, and properties. , 1991, Physical review. B, Condensed matter.
[27] Allan,et al. Solution of Schrödinger's equation for large systems. , 1989, Physical review. B, Condensed matter.
[28] Numerical stabilization of the first-principles molecular-dynamics method for metals. , 1992, Physical review. B, Condensed matter.
[29] Pastore,et al. Theory of ab initio molecular-dynamics calculations. , 1991, Physical review. A, Atomic, molecular, and optical physics.
[30] Martins,et al. Energy versus free-energy conservation in first-principles molecular dynamics. , 1992, Physical review. B, Condensed matter.
[31] G. Kresse,et al. Optimized norm-conserving pseudopotentials , 1992 .
[32] L. Kleinman,et al. Self-consistent calculations of the energy bands and bonding properties of B sub 12 C sub 3 , 1990 .
[33] Car,et al. Bonding and disorder in liquid silicon. , 1989, Physical Review Letters.
[34] L. Kleinman,et al. Energy fluctuations induced by the Nosé thermostat. , 1992, Physical review. B, Condensed matter.
[35] Li,et al. Density-matrix electronic-structure method with linear system-size scaling. , 1993, Physical review. B, Condensed matter.
[36] Davenport,et al. Fractional occupations and density-functional energies and forces. , 1992, Physical review. B, Condensed matter.