Restoring the density-gradient expansion for exchange in solids and surfaces.
Popular modern generalized gradient approximations are biased toward the description of free-atom energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce a revised Perdew-Burke-Ernzerhof generalized gradient approximation that improves equilibrium properties of densely packed solids and their surfaces.
Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.
John P
JP
Perdew
Adrienn
A
Ruzsinszky
Gábor I
GI
Csonka
Oleg A
OA
Vydrov
Gustavo E
GE
Scuseria
Lucian A
LA
Constantin
Xiaolan
X
Zhou
Kieron
K
Burke