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.
Perdew
John P
JP
Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USA.
Ruzsinszky
Adrienn
A
Csonka
Gábor I
GI
Vydrov
Oleg A
OA
Scuseria
Gustavo E
GE
Constantin
Lucian A
LA
Zhou
Xiaolan
X
Burke
Kieron
K