Kohn-Shamab initiomolecular dynamics study of liquidAlnear melting

[1]  R. Venkatesh,et al.  Elastic and other associated properties of C 60 , 1997 .

[2]  M. J. Stott,et al.  Collective ionic dynamics in the liquid Na-Cs alloy: an ab initio molecular dynamics study. , 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

[3]  P. Madden,et al.  ION-ELECTRON CORRELATIONS IN LIQUID METALS FROM ORBITAL-FREE AB INITIO MOLECULAR DYNAMICS , 1998 .

[4]  David Beeman,et al.  Some Multistep Methods for Use in Molecular Dynamics Calculations , 1976 .

[5]  D. Hohl,et al.  Structure and electrical conductivity in fluid high-density hydrogen , 1997 .

[6]  Torcini,et al.  Microscopic dynamics in liquid alkali metals. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[7]  Martins,et al.  Diagonalization of large matrices in pseudopotential band-structure calculations: Dual-space formalism. , 1988, Physical review. B, Condensed matter.

[8]  A. Kityk,et al.  Infinite Lifshitz point in incommensurate type-I dielectrics , 1999 .

[9]  Georg Kresse,et al.  Ab initio simulation of the metal/nonmetal transition in expanded fluid mercury , 1997 .

[10]  G. Ruocco,et al.  Collective dynamics of liquid aluminium probed by Inelastic X-ray Scattering , 2000, cond-mat/0007260.

[11]  W. Shanahan,et al.  ELECTRICAL RESISTIVITY MEASUREMENTS OF HOT DENSE ALUMINUM , 1999 .

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

[13]  M. Parrinello,et al.  Electrical-conductivity calculation in ab initio simulations of metals:Application to liquid sodium , 1997 .

[14]  Y. Waseda,et al.  Electron-Ion Correlation in Liquid Aluminum , 1991 .

[15]  Alavi,et al.  Ab initio Molecular Dynamics Simulation of Laser Melting of Silicon. , 1996, Physical review letters.

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

[17]  Martins,et al.  Simulation of Si clusters via Langevin molecular dynamics with quantum forces. , 1992, Physical review letters.

[18]  R. Kubo.  Statistical-Mechanical Theory of Irreversible Processes : I. General Theory and Simple Applications to Magnetic and Conduction Problems , 1957 .

[19]  P. Silvestrelli.  No evidence of a metal-insulator transition in dense hot aluminum: A first-principles study , 1999 .

[20]  M. J. Stott,et al.  Orbital free ab initio molecular dynamics study of liquid Al near melting , 2001 .

[21]  J. Chelikowsky,et al.  First principles simulation of liquid silicon , 1993 .

[22]  Dynamic structure factor of liquid and amorphous Ge from ab initio simulations , 2002, cond-mat/0206470.

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

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

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

[26]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[27]  M. J. Stott,et al.  Atomic dynamics in simple liquid metals and alloys , 2002 .

[28]  Michael J. Gillan,et al.  First-principles calculation of transport coefficients , 1998 .

[29]  Palmer.  Transverse-current autocorrelation-function calculations of the shear viscosity for molecular liquids. , 1994, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[30]  I. Waller,et al.  The dynamical structure factor for liquid aluminium , 1980 .

[31]  Ab initio molecular dynamics: recent progresses and limitations , 2002 .

[32]  G. Kresse.  Ab initio molecular dynamics applied to the dynamics of liquid metals and to the metal-non-metal transition , 1996 .

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

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

[35]  Torcini,et al.  Liquid alkali metals at the melting point: Structural and dynamical properties. , 1993, Physical Review B (Condensed Matter).

[36]  M. Alemany,et al.  Dynamic properties of liquid alkaline-earth metals , 1997 .

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

[38]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

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

[40]  Jank,et al.  Structural and electronic properties of the liquid polyvalent elements. III. The trivalent elements. , 1990, Physical review. B, Condensed matter.

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

[42]  D A Greenwood,et al.  The Boltzmann Equation in the Theory of Electrical Conduction in Metals , 1958 .

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

[44]  M. Gillan,et al.  Transport coefficients of liquids from first principles , 1999 .