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Linear-scaling impl...
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
- Article/chapterEnglish2007
Publisher, publication year, extent ...
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AIP Publishing,2007
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:kth-16570
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-16570URI
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https://doi.org/10.1063/1.2715568DOI
Supplementary language notes
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Language:English
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Summary in:English
Part of subdatabase
Classification
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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QC 20100525
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A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories for the calculation of frequency-dependent molecular response properties and excitation energies is presented, based on a nonredundant exponential parametrization of the one-electron density matrix in the atomic-orbital basis, avoiding the use of canonical orbitals. The response equations are solved iteratively, by an atomic-orbital subspace method equivalent to that of molecular-orbital theory. Important features of the subspace method are the use of paired trial vectors (to preserve the algebraic structure of the response equations), a nondiagonal preconditioner (for rapid convergence), and the generation of good initial guesses (for robust solution). As a result, the performance of the iterative method is the same as in canonical molecular-orbital theory, with five to ten iterations needed for convergence. As in traditional direct Hartree-Fock and Kohn-Sham theories, the calculations are dominated by the construction of the effective Fock/Kohn-Sham matrix, once in each iteration. Linear complexity is achieved by using sparse-matrix algebra, as illustrated in calculations of excitation energies and frequency-dependent polarizabilities of polyalanine peptides containing up to 1400 atoms.
Subject headings and genre
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density-matrix
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hartree-fock
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direct optimization
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equations
Added entries (persons, corporate bodies, meetings, titles ...)
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Host, Stinne
(author)
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Jansik, Branislav
(author)
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Thogersen, Lea
(author)
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Olsen, Jeppe
(author)
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Jorgensen, Poul
(author)
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Reine, Simen
(author)
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Pawlowski, Filip
(author)
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Helgaker, Trygve
(author)
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Salek, PawelKTH,Teoretisk kemi(Swepub:kth)u1jnpnxh
(author)
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KTHTeoretisk kemi
(creator_code:org_t)
Related titles
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In:Journal of Chemical Physics: AIP Publishing126:15, s. 11930-119350021-96061089-7690
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Coriani, Sonia
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Host, Stinne
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Jansik, Branisla ...
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Thogersen, Lea
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Olsen, Jeppe
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Jorgensen, Poul
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Reine, Simen
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Pawlowski, Filip
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Helgaker, Trygve
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Salek, Pawel
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Journal of Chemi ...
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Royal Institute of Technology