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Benchmark comparison of gradient‐dependent and local density calculations for bulk silicon and aluminum
Author(s) -
Trickey S. B.
Publication year - 1997
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(1997)61:4<641::aid-qua5>3.0.co;2-w
Subject(s) - moduli , density functional theory , lattice (music) , aluminium , local density approximation , benchmark (surveying) , silicon , lattice constant , materials science , statistical physics , thermodynamics , physics , chemistry , computational chemistry , quantum mechanics , metallurgy , geodesy , acoustics , diffraction , geography
Critical evaluation of calculated properties of crystalline Al and Si shows that considerably less is known about the systematic behavior of gradient‐dependent approximations (GDAs) to density functional theory than is commonly thought. GDAs appear to be quite sensitive to the technical details of implementation (e.g., pseudopotentials and relativistic corrections). GDA cohesive energies published so far for the two systems typically are substantially better than are LDA values when compared with experiment. The reverse is true for the lattice constants, while the GDA bulk moduli are no better than are LDA values for Al and are worse for Si. Extremely well‐controlled test calculations are needed to ascertain the actual behavior of GDAs. © 1997 John Wiley & Sons, Inc.