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 · 52.9K citations

Localized Excited State, Engineering, Exchange Energies +17

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

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Correlation Energy, Engineering, Randomphase Approximation +18

Ground State of the Electron Gas by a Stochastic Method

David M. Ceperley, B. J. Alder · Physical Review Letters · 1980 · 14.1K citations

Quantum Dynamic, Quantum Liquid, Quantum Lattice System +19

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

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Numerical Analysis, Engineering, Computational Chemistry +17

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

Numerical Analysis, Spectral Theory, Engineering +3