Linear scaling multireference singles and doubles configuration interaction.

Tsz S Chwee; Andrew B Szilva; Roland Lindh; Emily A Carter

doi:10.1063/1.2937443

Linear scaling multireference singles and doubles configuration interaction.

Tsz S Chwee, Andrew B Szilva, Roland Lindh, Emily A Carter

Computational Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	224106-224106-9
Journal	Journal of Chemical Physics
Volume	128
Issue number	22
DOIs	https://doi.org/10.1063/1.2937443
Publication status	Published - 2008

Bibliographical note

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)

Subject classification (UKÄ)

Theoretical Chemistry (including Computational Chemistry)

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10.1063/1.2937443

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title = "Linear scaling multireference singles and doubles configuration interaction.",

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.",

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T1 - Linear scaling multireference singles and doubles configuration interaction.

AU - Chwee, Tsz S

AU - Szilva, Andrew B

AU - Lindh, Roland

AU - Carter, Emily A

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PY - 2008

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Linear scaling multireference singles and doubles configuration interaction.

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