Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
John P. PerdewDepartment of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USAAdrienn RuzsinszkyDepartment of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USAGábor I. CsonkaDepartment of Chemistry, Budapest University of Technology and Economics, H-1521 Budapest, HungaryOleg A. VydrovDepartment of Chemistry, Rice University, Houston, Texas 77005, USAGustavo E. ScuseriaDepartment of Chemistry, Rice University, Houston, Texas 77005, USALucian A. ConstantinDonostia International Physics Center, E-20018, Donostia, Basque CountryXiaolan ZhouDepartment of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118, USAKieron BurkeDepartments of Chemistry and of Physics, University of California, Irvine, Irvine, California 92697, USA
2008en
ABI
Annotatsiya
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.
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