Advanced

Linear scaling multireference singles and doubles configuration interaction.

Chwee, Tsz S; Szilva, Andrew B; Lindh, Roland LU and Carter, Emily A (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:
author
organization
publishing date
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
external identifiers
  • wos:000256706300008
  • pmid:18554005
  • scopus:45449099353
ISSN
0021-9606
DOI
10.1063/1.2937443
language
English
LU publication?
yes
id
070c71ce-68dd-432c-9fa3-088e009701e8 (old id 1168815)
date added to LUP
2009-03-04 12:02:32
date last changed
2017-11-05 03:45:45
@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},
  series       = {Journal of Chemical Physics},
  title        = {Linear scaling multireference singles and doubles configuration interaction.},
  url          = {http://dx.doi.org/10.1063/1.2937443},
  volume       = {128},
  year         = {2008},
}