NAGIOS: RODERIC FUNCIONANDO

Fast noniterative orbital localization for large molecules

Repositori DSpace/Manakin

IMPORTANT: Aquest repositori està en una versió antiga des del 3/12/2023. La nova instal.lació está en https://roderic.uv.es/

Fast noniterative orbital localization for large molecules

Mostra el registre parcial de l'element

dc.contributor.author Aquilante, Francesco
dc.contributor.author Pedersen, Thomas Bondo
dc.contributor.author Sánchez de Merás, Alfredo
dc.contributor.author Koch, Henrik
dc.date.accessioned 2010-05-06T09:18:44Z
dc.date.available 2010-05-06T09:18:44Z
dc.date.issued 2006
dc.identifier.citation AQUILANTE, Francesco ; PEDERSEN, Thomas Bondo ; SÁNCHEZ DE MERÁS, Alfredo ; KOCH, Henrik. Fast noniterative orbital localization for large molecules. En: Journal of Chemical Physics, 2006, vol. 125 en
dc.identifier.uri http://hdl.handle.net/10550/2382
dc.description.abstract We use Cholesky decomposition of the density matrix in atomic orbital basis to define a new set of occupied molecular orbital coefficients. Analysis of the resulting orbitals (“Cholesky molecular orbitals”) demonstrates their localized character inherited from the sparsity of the density matrix. Comparison with the results of traditional iterative localization schemes shows minor differences with respect to a number of suitable measures of locality, particularly the scaling with system size of orbital pair domains used in local correlation methods. The Cholesky procedure for generating orthonormal localized orbitals is noniterative and may be made linear scaling. Although our present implementation scales cubically, the algorithm is significantly faster than any of the conventional localization schemes. In addition, since this approach does not require starting orbitals, it will be useful in local correlation treatments on top of diagonalization-free Hartree-Fock optimization algorithms. en_US
dc.language.iso en en
dc.subject HF calculations ; Orbital calculations en
dc.title Fast noniterative orbital localization for large molecules en
dc.type journal article es_ES
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.2360264 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000125000017174101000001&idtype=cvips&prog=normal&doi=10.1063/1.2360264 en

Visualització       (212.0Kb)

Aquest element apareix en la col·lecció o col·leccions següent(s)

Mostra el registre parcial de l'element

Cerca a RODERIC

Cerca avançada

Visualitza

Estadístiques