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Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +5
Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide ran…
High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input
Lucian A. Constantin, J. M. Pitarke, J. F. Dobson +2
We resolve the long-standing controversy over the surface energy of simple metals: Density functional methods that require uniform-electron-gas input agree with each other at many…
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…