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Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Computer Physics Communications · 1999 · Vol. 119(1) · pp. 67–98
Martin Fuchs✉(Fritz Haber Institute of the Max Planck Society)Matthias Scheffler(Fritz Haber Institute of the Max Planck Society)
Advanced Chemical Physics StudiesRare-earth and actinide compoundsAdvanced Physical and Chemical Molecular InteractionsElectronic structureAb initioSimple (philosophy)Separable spaceAb initio quantum chemistry methodsLocal-density approximationDensity functional theory
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References
Generalized Gradient Approximation Made Simple
Physical Review Letters · 1996 · 205,888 citations
Pseudopotentials that work: From H to Pu
Physical review. B, Condensed matter · 1982 · 3,352 citations
Density Functional Theory of Electronic Structure
The Journal of Physical Chemistry · 1996 · 3,337 citations
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Physical review. B, Condensed matter · 1988 · 98,967 citations
Ground State of the Electron Gas by a Stochastic Method
Physical Review Letters · 1980 · 14,143 citations
Nonlinear ionic pseudopotentials in spin-density-functional calculations
Physical review. B, Condensed matter · 1982 · 2,242 citations
Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Physical review. B, Condensed matter · 1986 · 18,617 citations
Efficient pseudopotentials for plane-wave calculations
Physical review. B, Condensed matter · 1991 · 15,969 citations
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