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Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density
Author(s) -
Vega Lorena,
Viñes Francesc
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26415
Subject(s) - density functional theory , moduli , transition metal , degree (music) , relaxation (psychology) , surface (topology) , materials science , chemistry , local density approximation , spin (aerodynamics) , computational chemistry , condensed matter physics , thermodynamics , physics , mathematics , geometry , quantum mechanics , organic chemistry , psychology , social psychology , acoustics , catalysis
Perdew‐Burke‐Ernzerhof (PBE) and PBE adapted for solids (PBEsol) are exchange‐correlation (xc) functionals widely used in density functional theory simulations. Their differences are the exchange, μ , and correlation, β , coefficients, causing PBEsol to lose the Local Spin Density (LSD) response. Here, the μ / β two‐dimensional (2D) accuracy landscape is analyzed between PBE and PBEsol xc functional limits for 27 transition metal (TM) bulks, as well as for 81 TM surfaces. Several properties are analyzed, including the shortest interatomic distances, cohesive energies, and bulk moduli for TM bulks, and surface relaxation degree, surface energies, and work functions for TM surfaces. The exploration, comparing the accuracy degree with respect experimental values, reveals that the found xc minimum, called VV, being a PBE variant, represents an improvement of 5% in mean absolute percentage error terms, whereas this improvement reaches ~11% for VVsol, a xc resulting from the restoration of LSD response in PBEsol, and so regarded as its variant.