Molecular dynamics without effective potentials via the Car-Parrinello approach
暂无分享,去创建一个
[1] R. Feynman. Forces in Molecules , 1939 .
[2] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[3] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[4] Volker Heine,et al. The Pseudopotential Concept , 1970 .
[5] D. R. Hamann,et al. Self-Consistent Electronic Structure of Solid Surfaces , 1972 .
[6] L. Hedin,et al. A local exchange-correlation potential for the spin polarized case. i , 1972 .
[7] A. Baldereschi,et al. Mean-Value Point in the Brillouin Zone , 1973 .
[8] John J. Hopfield,et al. Chemically Motivated Pseudopotential for Sodium , 1973 .
[9] Marvin L. Cohen,et al. Special Points in the Brillouin Zone , 1973 .
[10] B. Lundqvist,et al. Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism , 1976 .
[11] M. Dixon,et al. Effects of polarization on some static and dynamic properties of molten NaI , 1976 .
[12] I. R. Mcdonald,et al. Theory of simple liquids , 1998 .
[13] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[14] M. Dixon,et al. Interionic potentials in alkali halides and their use in simulations of the molten salts , 1976 .
[15] G. Ciccotti,et al. Numerical Integration of the Cartesian Equations of Motion of a System with Constraints: Molecular Dynamics of n-Alkanes , 1977 .
[16] M. Kastner,et al. Theory of Pressure Dependence of the Density of States and Reflectivity of Selenium , 1977 .
[17] D. Ceperley. Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions , 1978 .
[18] A. Zunger,et al. CORRIGENDUM: Momentum-space formalism for the total energy of solids , 1979 .
[19] D. Hamann,et al. Norm-Conserving Pseudopotentials , 1979 .
[20] B. Alder,et al. THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .
[21] J. W. Humberston. Classical mechanics , 1980, Nature.
[22] A. Zunger,et al. Self-interaction correction to density-functional approximations for many-electron systems , 1981 .
[23] Steven G. Louie,et al. Nonlinear ionic pseudopotentials in spin-density-functional calculations , 1982 .
[24] Leonard Kleinman,et al. Efficacious Form for Model Pseudopotentials , 1982 .
[25] D. R. Hamann,et al. Pseudopotentials that work: From H to Pu , 1982 .
[26] P. Vashishta,et al. General Density Functional Theory , 1983 .
[27] G. Diercksen,et al. Methods in Computational Molecular Physics , 1983 .
[28] H. C. Andersen. Rattle: A “velocity” version of the shake algorithm for molecular dynamics calculations , 1983 .
[29] N. H. March,et al. Theory of the inhomogeneous electron gas , 1983 .
[30] C. D. Gelatt,et al. Optimization by Simulated Annealing , 1983, Science.
[31] Marvin L. Cohen. Application of the Pseudopotential Model to Solids , 1984 .
[32] S. Nosé. A molecular dynamics method for simulations in the canonical ensemble , 1984 .
[33] Car,et al. Unified approach for molecular dynamics and density-functional theory. , 1985, Physical review letters.
[34] Weber,et al. Computer simulation of local order in condensed phases of silicon. , 1985, Physical review. B, Condensed matter.
[35] Allan,et al. Molecular dynamics and ab initio total energy calculations. , 1986, Physical review letters.
[36] O. H. Nielsen,et al. Stress theorem in the determination of static equilibrium by the density functional method , 1986 .
[37] A. Nobile,et al. MFFT: A package for two- and three-dimensional vectorized discrete fourier transforms , 1986 .
[38] Joannopoulos,et al. Ab initio determination of the structure of a grain boundary by simulated quenching. , 1987, Physical review letters.
[39] Needels,et al. Ab initio molecular dynamics on the Ge(100) surface. , 1987, Physical Review Letters.
[40] Daan Frenkel,et al. Simulation of liquids and solids , 1987 .
[41] M. Parrinello,et al. The structure of selenium clusters — Se3 TO Se8 , 1987 .
[42] Allan,et al. Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application to SiO2. , 1987, Physical review letters.
[43] J. Banavar,et al. Computer Simulation of Liquids , 1988 .
[44] Andreoni,et al. Equilibrium structures and finite temperature properties of silicon microclusters from ab initio molecular-dynamics calculations. , 1988, Physical review letters.
[45] Car,et al. Structural, dynamical, and electronic properties of amorphous silicon: An ab initio molecular dynamics study. , 1988, Physical review letters.
[46] Gunnarsson,et al. Localization in the self-interaction-corrected density-functional formalism. , 1988, Physical review. B, Condensed matter.
[47] M. Parrinello,et al. Bipolarons in metal-metal halide solutions , 1988 .
[48] M. Klein,et al. Optimization of a distributed Gaussian basis set using simulated annealing: Application to the adiabatic dynamics of the solvated electron , 1988 .
[49] J. Chelikowsky,et al. Electronic Structure and Optical Properties of Semiconductors , 1989 .
[50] M. Gillan. Calculation of the vacancy formation energy in aluminium , 1989 .
[51] Martin,et al. Structural and electronic properties of amorphous carbon. , 1989, Physical review letters.
[52] J. Joannopoulos,et al. Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential Calculations , 1989 .
[53] Car,et al. Carbon: The nature of the liquid state. , 1989, Physical Review Letters.
[54] R. O. Jones,et al. The density functional formalism, its applications and prospects , 1989 .
[55] Buda,et al. Proton diffusion in crystalline silicon. , 1989, Physical Review Letters.
[56] Baroni,et al. Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation. , 1989, Physical review. B, Condensed matter.
[57] Car,et al. Bonding and disorder in liquid silicon. , 1989, Physical Review Letters.
[58] William H. Press,et al. Numerical recipes , 1990 .