Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

Tsuguki Touma; Masato Kobayashi; Hiromi Nakai

doi:10.1016/j.cplett.2009.12.043

Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

Tsuguki Touma, Masato Kobayashi, Hiromi Nakai

School of Advanced Science and Engineering

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

30 Citations (Scopus)

Abstract

This Letter describes the extension of the linear-scaling divide-and-conquer (DC) approach to the time-dependent Hartree-Fock (TDHF) method for evaluating dynamic polarizabilities. In this DC-TDHF method, the density response appeared in the coupled perturbed Hartree-Fock equation of the TDHF method as well as the unperturbed Hartree-Fock density matrix are constructed in the DC manner. Numerical assessments demonstrate that the present DC-TDHF method gives highly accurate results with less computational costs.

Original language	English
Pages (from-to)	247-252
Number of pages	6
Journal	Chemical Physics Letters
Volume	485
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2009.12.043
Publication status	Published - 2010 Jan 18

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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AU - Kobayashi, Masato

AU - Nakai, Hiromi

PY - 2010/1/18

Y1 - 2010/1/18

N2 - This Letter describes the extension of the linear-scaling divide-and-conquer (DC) approach to the time-dependent Hartree-Fock (TDHF) method for evaluating dynamic polarizabilities. In this DC-TDHF method, the density response appeared in the coupled perturbed Hartree-Fock equation of the TDHF method as well as the unperturbed Hartree-Fock density matrix are constructed in the DC manner. Numerical assessments demonstrate that the present DC-TDHF method gives highly accurate results with less computational costs.

AB - This Letter describes the extension of the linear-scaling divide-and-conquer (DC) approach to the time-dependent Hartree-Fock (TDHF) method for evaluating dynamic polarizabilities. In this DC-TDHF method, the density response appeared in the coupled perturbed Hartree-Fock equation of the TDHF method as well as the unperturbed Hartree-Fock density matrix are constructed in the DC manner. Numerical assessments demonstrate that the present DC-TDHF method gives highly accurate results with less computational costs.

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JF - Chemical Physics Letters

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Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

Abstract

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