Fast noniterative orbital localization for large molecules
(2006) In Journal of Chemical Physics 125(17).- 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... (More)
- 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. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/378367
- author
- Aquilante, Francesco LU ; Pedersen, Thomas LU ; Sanchez de Meras, Alfredo and Koch, Henrik
- organization
- publishing date
- 2006
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 125
- issue
- 17
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000241830200005
- scopus:33750712378
- ISSN
- 0021-9606
- DOI
- 10.1063/1.2360264
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
- id
- a5ff4d4b-36ec-4aa2-b0e6-8345a1eb7124 (old id 378367)
- date added to LUP
- 2016-04-01 11:44:08
- date last changed
- 2023-01-02 22:41:09
@article{a5ff4d4b-36ec-4aa2-b0e6-8345a1eb7124,
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.}},
author = {{Aquilante, Francesco and Pedersen, Thomas and Sanchez de Meras, Alfredo and Koch, Henrik}},
issn = {{0021-9606}},
language = {{eng}},
number = {{17}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Fast noniterative orbital localization for large molecules}},
url = {{http://dx.doi.org/10.1063/1.2360264}},
doi = {{10.1063/1.2360264}},
volume = {{125}},
year = {{2006}},
}