Six-dimensional quantum dynamics of dissociative chemisorption of H2 on metal surfaces

Density-functional exchange-energy approximation with correct asymptotic behavior

Axel D. Becke · Physical review. A, General physics · 1988 · 53.5K citations

Natural Sciences, Chemistry, Physics +17

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

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

Natural Sciences, Physics, Condensed Matter Physics +11

Ground State of the Electron Gas by a Stochastic Method

David M. Ceperley, B. J. Alder · Physical Review Letters · 1980 · 14.2K citations

Natural Sciences, Physics, Condensed Matter Physics +16

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.6K citations

Natural Sciences, Chemistry, Physics +16

Solution of the Schrödinger equation by a spectral method

Michael D. Feit, J. A. Fleck, A. Steiger · Journal of Computational Physics · 1982 · 3.3K citations

Natural Sciences, Physics, Differential Equations +13