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 | |
| Publication status | Published - 2010 Jan 18 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Touma, T., Kobayashi, M., & Nakai, H. (2010). Time-dependent Hartree-Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method. Chemical Physics Letters, 485(1-3), 247-252. https://doi.org/10.1016/j.cplett.2009.12.043