For an ab initio calculation of the magnetic excitations: RelaxSE

In this paper, we present a novel efficient and parallel implementation, RelaxSE, for the calculation of the low-lying excited states and energies of strongly correlated systems. RelaxSE is based on the fully uncontracted multi-reference method of Selected Active Space + Single excitations. This met...

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Bibliographic Details
Published in:The Journal of chemical physics 2021-04, Vol.154 (16), p.164116-164116
Main Authors: Rebolini, Elisa, Lepetit, Marie-Bernadette
Format: Article
Language:English
Subjects:
Chemical Physics
Excitation
Mathematical analysis
Parallel processing
Physics
Online Access:Get full text
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Summary:In this paper, we present a novel efficient and parallel implementation, RelaxSE, for the calculation of the low-lying excited states and energies of strongly correlated systems. RelaxSE is based on the fully uncontracted multi-reference method of Selected Active Space + Single excitations. This method has been specifically designed to be able to tackle systems with numerous open shells per atoms. It is, however, computationally challenging due to the rapid scaling of the number of determinants and their non-trivial ordering induced by the selection process. We propose a combined determinant-driven and integral-driven approach designed for hybrid OpenMP/MPI parallelization. The performances of RelaxSE are evaluated on a controlled test set and show linear scaling with respect to the number of determinants and a small overhead due to the parallelization. Systems with up to 1 × 109 determinants are successfully computed.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0045672