Ab initio molecular dynamics simulation of methanol adsorbed in chabazite

Canonical dynamics: Equilibrium phase-space distributions

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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.9K citations

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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Density-functional approximation for the correlation energy of the inhomogeneous electron gas

John P. Perdew · Physical review. B, Condensed matter · 1986 · 18.7K citations

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Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

Natural Sciences, Materials Science, Physics +15