Premium
Molecular and solid‐state tests of density functional approximations: LSD, GGAs, and meta‐GGAs
Author(s) -
Kurth Stefan,
Perdew John P.,
Blaha Peter
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)75:4/5<889::aid-qua54>3.0.co;2-8
Subject(s) - quantum nonlocality , spin (aerodynamics) , space (punctuation) , physics , density functional theory , statistical physics , spin density , kinetic energy , theoretical physics , chemistry , quantum mechanics , thermodynamics , condensed matter physics , computer science , quantum entanglement , quantum , operating system
Results from numerical tests of nine approximate exchange–correlation energy functionals are reported for various systems—atoms, molecules, surfaces, and bulk solids. The functional forms can be divided into three categories: (1) the local spin density (LSD) approximation, (2) generalized gradient approximations (GGAs), and (3) meta‐GGAs. In addition to the spin densities and their first gradients, the input to a meta‐GGA includes other semilocal information such as Laplacians of the spin densities or orbital kinetic energy densities. We present a way to visualize meta‐GGA nonlocality which generalizes that for GGA nonlocality, and which stresses the different meta‐GGA descriptions of iso‐orbital and orbital overlap regions of space. While some of the tested approximations were constructed semiempirically with many parameters fitted to chemical data, others were constructed to incorporate key properties of the exact exchange–correlation energy. The latter functionals perform well for both small and extended systems, with the best performance achieved by a meta‐GGA which recovers the correct gradient expansion. While the semiempirical functionals can achieve high accuracy for atoms and molecules, they are typically less accurate for surfaces and solids. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 889–909, 1999