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Assessment of a nonempirical semilocal density functional on solids and surfaces
Yuxiang Mo, Roberto Car, Viktor N. Staroverov +2
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion…
Exact-exchange energy density in the gauge of a semilocal density functional approximation
Jianmin Tao, Viktor N. Staroverov, Gustavo E. Scuseria +1
Exact-exchange energy density and energy density of a semilocal density functional approximation are two key ingredients for modeling the static correlation, a strongly nonlocal fu…
Exchange and Correlation in Open Systems of Fluctuating Electron Number
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka +4
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local densi…
Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
Jianmin Tao, John P. Perdew, Viktor N. Staroverov +1
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct…