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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…
Generalized gradient approximation for solids and their surfaces
John P. Perdew, Adrienn Ruzsinszky, Gabor I. Csonka +5
Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a…
Simple dynamic exchange-correlation kernel of the uniform electron gas
Lucian A. Constantin, J. M. Pitarke
We propose a simple dynamic exchange-correlation kernel of the uniform electron gas. We model the reduction of the electron-electron interaction due to short-range exchange-correla…