Results 241 to 250 of about 1,626,345 (289)

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

Physical Review B (Condensed Matter), 1996
G. Kresse, J. Furthmüller
semanticscholar   +1 more source

Ab initio molecular dynamics for liquid metals.

Physical Review B (Condensed Matter), 1995
G. Kresse, J. Hafner
semanticscholar   +1 more source

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.

Journal of Chemical Physics, 2010
S. Grimme, J. Antony, S. Ehrlich, H. Krieg   +3 more
semanticscholar   +1 more source

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

, 1996
G. Kresse, J. Furthmüller
semanticscholar   +1 more source

Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.

Physical Review B (Condensed Matter), 1994
G. Kresse, J. Hafner
semanticscholar   +1 more source

A, ab, abs

The American Journal of Philology, 1898
Clifford H. Moore, John C. Rolfe
openaire   +1 more source

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

, 1994
P. Stephens, F. Devlin, C. Chabalowski, M. Frisch   +3 more
semanticscholar   +1 more source

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

, 1985
P. Hay, W. R. Wadt
semanticscholar   +1 more source

Ab initio effective core potentials for molecular calculations

, 1984
P. Hay, W. R. Wadt
semanticscholar   +1 more source

Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and co

, 1992
M. Payne, M. Teter, D. Allan, T. Arias, J. Joannopoulos   +4 more
semanticscholar   +1 more source