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Critical study of plane‐wave density‐functional methods for extended systems
Author(s) -
Harris Frank E.,
Koures Antonios G.
Publication year - 1995
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/qua.560560825
Subject(s) - castep , correctness , plane wave , convergence (economics) , code (set theory) , plane (geometry) , density functional theory , stability (learning theory) , simple (philosophy) , statistical physics , physics , computer science , computational physics , mathematics , algorithm , quantum mechanics , geometry , philosophy , set (abstract data type) , epistemology , economics , programming language , economic growth , machine learning
Calculations on simple systems can be used to study the convergence rates of plane‐wave expansions in density‐functional methods, to confirm their correctness and numerical stability, and to assess their sensitivity to choice of exchange‐correlation functionals and pseudopotentials. This initial communication compares three sets of results on a crystal of noninteracting hydrogen atoms: those obtained from a code we developed for the purpose of making such studies; those generated from the CASTEP code (distributed by Molecular Simulations, Inc.); and those from the PLANE_WAVE code (distributed by Biosym Technologies, Inc.). © 1995 John Wiley & Sons, Inc.