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Exchange contributions in the electronic structure of systems with 1D‐periodicity: Importance and computation
Author(s) -
Delhalle Joseph,
Fripiat Joseph G.,
Harris Frank E.
Publication year - 2001
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.10047
Subject(s) - electronic structure , lattice (music) , simple (philosophy) , representation (politics) , computation , statistical physics , fourier transform , ab initio , fourier series , series (stratigraphy) , convergence (economics) , computational chemistry , mathematics , chemistry , quantum mechanics , computer science , physics , algorithm , mathematical analysis , acoustics , law , economics , economic growth , paleontology , biology , philosophy , epistemology , politics , political science
The purpose of this article is to point out to the scientific community interested in Hartree–Fock ab initio calculations that accurate calculations of the exchange contributions are essential. An extremely simple system such as the infinite chain of Be atoms, (‐Be‐) ∞ , treated in direct space at the RHF level with the 3‐21G basis fails to converge to physically meaningful results. An analysis based on the convergence properties of finite Fourier series points to the exchange contributions as the source of the problem. Owing to its capability of handling with the necessary accuracy all lattice summations, including the exchange sums, the Fourier representation is able to treat the problem effectively and is confirmed as a procedure of choice for RHF electronic structure calculations of systems with 1D periodicity. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001