WFRF:(Reine Simen)
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Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
- Coriani, Sonia (author)
- Host, Stinne (author)
- Jansik, Branislav (author)
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- Thogersen, Lea (author)
- Olsen, Jeppe (author)
- Jorgensen, Poul (author)
- Reine, Simen (author)
- Pawlowski, Filip (author)
- Helgaker, Trygve (author)
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- (creator_code:org_t)
- AIP Publishing, 2007
- 2007
- English.
- In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 126:15, s. 11930-11935
- Journal article (peer-reviewed)
Abstract
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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.
Keyword
- density-matrix
- hartree-fock
- direct optimization
- equations
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- ref (subject category)
- art (subject category)
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- Coriani, Sonia
- Host, Stinne
- Jansik, Branisla ...
- Thogersen, Lea
- Olsen, Jeppe
- Jorgensen, Poul
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- Reine, Simen
- Pawlowski, Filip
- Helgaker, Trygve
- Salek, Pawel
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