Sökning: onr:"swepub:oai:DiVA.org:kth-16570" >
Linear-scaling impl...
-
Coriani, Sonia
(författare)
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
- Artikel/kapitelEngelska2007
Förlag, utgivningsår, omfång ...
-
AIP Publishing,2007
-
printrdacarrier
Nummerbeteckningar
-
LIBRIS-ID:oai:DiVA.org:kth-16570
-
https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-16570URI
-
https://doi.org/10.1063/1.2715568DOI
Kompletterande språkuppgifter
-
Språk:engelska
-
Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
-
Ämneskategori:ref swepub-contenttype
-
Ämneskategori:art swepub-publicationtype
Anmärkningar
-
QC 20100525
-
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.
Ämnesord och genrebeteckningar
-
density-matrix
-
hartree-fock
-
direct optimization
-
equations
Biuppslag (personer, institutioner, konferenser, titlar ...)
-
Host, Stinne
(författare)
-
Jansik, Branislav
(författare)
-
Thogersen, Lea
(författare)
-
Olsen, Jeppe
(författare)
-
Jorgensen, Poul
(författare)
-
Reine, Simen
(författare)
-
Pawlowski, Filip
(författare)
-
Helgaker, Trygve
(författare)
-
Salek, PawelKTH,Teoretisk kemi(Swepub:kth)u1jnpnxh
(författare)
-
KTHTeoretisk kemi
(creator_code:org_t)
Sammanhörande titlar
-
Ingår i:Journal of Chemical Physics: AIP Publishing126:15, s. 11930-119350021-96061089-7690
Internetlänk
Hitta via bibliotek
Till lärosätets databas
- Av författaren/redakt...
-
Coriani, Sonia
-
Host, Stinne
-
Jansik, Branisla ...
-
Thogersen, Lea
-
Olsen, Jeppe
-
Jorgensen, Poul
-
visa fler...
-
Reine, Simen
-
Pawlowski, Filip
-
Helgaker, Trygve
-
Salek, Pawel
-
visa färre...
- Artiklar i publikationen
-
Journal of Chemi ...
- Av lärosätet
-
Kungliga Tekniska Högskolan