Parallel implementation of the four-component relativistic quasidegenerate perturbation theory with general multiconfigurational reference functions

Ryo Ebisuzaki, Yoshihiro Watanabe, Yukio Kawashima, Haruyuki Nakano

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A new, efficient parallel algorithm for four-component relativistic generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT) introducing Kramers symmetry is implemented. Because it utilizes the independence of the terms in the matrix element computations, this algorithm both speeds up the calculation and reduces the computational resources required for each node. In addition, the amount of memory for two-electron integrals is reduced to three-eigths by Kramers restriction. The algorithm is applied to the d-d excitation energies of the platinum halide complexes, [PtCl 4]2-, [PtBr4]2-, and [PtCl 6]2- and to the 6p-7s and 6p-7p excitation energies of the radon atom. It is shown to provide high parallelization efficiency and accurate excitation energies that agree well with experimental data.

Original languageEnglish
Pages (from-to)998-1005
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume7
Issue number4
DOIs
Publication statusPublished - Apr 12 2011

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Excitation energy
perturbation theory
excitation
Radon
radon
Platinum
Parallel algorithms
halides
energy
constrictions
resources
platinum
Data storage equipment
Atoms
Electrons
symmetry
matrices
atoms
electrons

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

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abstract = "A new, efficient parallel algorithm for four-component relativistic generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT) introducing Kramers symmetry is implemented. Because it utilizes the independence of the terms in the matrix element computations, this algorithm both speeds up the calculation and reduces the computational resources required for each node. In addition, the amount of memory for two-electron integrals is reduced to three-eigths by Kramers restriction. The algorithm is applied to the d-d excitation energies of the platinum halide complexes, [PtCl 4]2-, [PtBr4]2-, and [PtCl 6]2- and to the 6p-7s and 6p-7p excitation energies of the radon atom. It is shown to provide high parallelization efficiency and accurate excitation energies that agree well with experimental data.",
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AU - Ebisuzaki, Ryo

AU - Watanabe, Yoshihiro

AU - Kawashima, Yukio

AU - Nakano, Haruyuki

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AB - A new, efficient parallel algorithm for four-component relativistic generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT) introducing Kramers symmetry is implemented. Because it utilizes the independence of the terms in the matrix element computations, this algorithm both speeds up the calculation and reduces the computational resources required for each node. In addition, the amount of memory for two-electron integrals is reduced to three-eigths by Kramers restriction. The algorithm is applied to the d-d excitation energies of the platinum halide complexes, [PtCl 4]2-, [PtBr4]2-, and [PtCl 6]2- and to the 6p-7s and 6p-7p excitation energies of the radon atom. It is shown to provide high parallelization efficiency and accurate excitation energies that agree well with experimental data.

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