Linear scaling multireference singles and doubles configuration interaction.
(2008) In Journal of Chemical Physics 128(22). p.9-224106- Abstract
- A linear scaling multireference singles and doubles configuration interaction (MRSDCI) method has been developed. By using localized bases to span the occupied and virtual subspace, local truncation schemes can be applied in tandem with integral screening to reduce the various bottlenecks in a MRSDCI calculation. Among these, the evaluation of electron repulsion integrals and their subsequent transformation, together with the diagonalization of the large CI Hamiltonian matrix, correspond to the most computationally intensive steps in a MRSDCI calculation. We show that linear scaling is possible within each step. The scaling of the method with system size is explored with a system of linear alkane chains and we proceed to demonstrate this... (More)
- A linear scaling multireference singles and doubles configuration interaction (MRSDCI) method has been developed. By using localized bases to span the occupied and virtual subspace, local truncation schemes can be applied in tandem with integral screening to reduce the various bottlenecks in a MRSDCI calculation. Among these, the evaluation of electron repulsion integrals and their subsequent transformation, together with the diagonalization of the large CI Hamiltonian matrix, correspond to the most computationally intensive steps in a MRSDCI calculation. We show that linear scaling is possible within each step. The scaling of the method with system size is explored with a system of linear alkane chains and we proceed to demonstrate this method can produce smooth potential energy surfaces via calculating the dissociation of trans-6-dodecene (C(12)H(24)) along the central C[Double Bond]C bond. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1168815
- author
- Chwee, Tsz S ; Szilva, Andrew B ; Lindh, Roland LU and Carter, Emily A
- organization
- publishing date
- 2008
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 128
- issue
- 22
- pages
- 9 - 224106
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000256706300008
- pmid:18554005
- scopus:45449099353
- ISSN
- 0021-9606
- DOI
- 10.1063/1.2937443
- 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
- 070c71ce-68dd-432c-9fa3-088e009701e8 (old id 1168815)
- date added to LUP
- 2016-04-01 12:26:04
- date last changed
- 2023-04-05 11:56:52
@article{070c71ce-68dd-432c-9fa3-088e009701e8,
abstract = {{A linear scaling multireference singles and doubles configuration interaction (MRSDCI) method has been developed. By using localized bases to span the occupied and virtual subspace, local truncation schemes can be applied in tandem with integral screening to reduce the various bottlenecks in a MRSDCI calculation. Among these, the evaluation of electron repulsion integrals and their subsequent transformation, together with the diagonalization of the large CI Hamiltonian matrix, correspond to the most computationally intensive steps in a MRSDCI calculation. We show that linear scaling is possible within each step. The scaling of the method with system size is explored with a system of linear alkane chains and we proceed to demonstrate this method can produce smooth potential energy surfaces via calculating the dissociation of trans-6-dodecene (C(12)H(24)) along the central C[Double Bond]C bond.}},
author = {{Chwee, Tsz S and Szilva, Andrew B and Lindh, Roland and Carter, Emily A}},
issn = {{0021-9606}},
language = {{eng}},
number = {{22}},
pages = {{9--224106}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Linear scaling multireference singles and doubles configuration interaction.}},
url = {{http://dx.doi.org/10.1063/1.2937443}},
doi = {{10.1063/1.2937443}},
volume = {{128}},
year = {{2008}},
}