Quasiparticle spectra of polyacetylene using coupled-cluster singles and doubles (CCSD)
ORAL
Abstract
Recently applications of CCSD method with Green's functions (GFs) to realistic systems are increasing rapidly.[1-3]
Those to periodic systems, however, suffer from large computational cost for k point sampling.
We developed interpolation techniques for reducing the cost for obtaining reliable GFs.
We apply them to polyacetylene and examine their validity by comparing the original spectral function and the interpolated ones.
[1] Y. Furukawa, T. Kosugi, H. Nishi, and Y. Matsushita, J. Chem. Phys. 148, 204109 (2018)
[2] T. Kosugi, H. Nishi, Y. Furukawa, and Y. Matsushita, J. Chem. Phys. 148, 224103 (2018)
[3] H. Nishi, T. Kosugi, Y. Furukawa, and Y. Matsushita, J. Chem. Phys. 149, 034106 (2018)
Those to periodic systems, however, suffer from large computational cost for k point sampling.
We developed interpolation techniques for reducing the cost for obtaining reliable GFs.
We apply them to polyacetylene and examine their validity by comparing the original spectral function and the interpolated ones.
[1] Y. Furukawa, T. Kosugi, H. Nishi, and Y. Matsushita, J. Chem. Phys. 148, 204109 (2018)
[2] T. Kosugi, H. Nishi, Y. Furukawa, and Y. Matsushita, J. Chem. Phys. 148, 224103 (2018)
[3] H. Nishi, T. Kosugi, Y. Furukawa, and Y. Matsushita, J. Chem. Phys. 149, 034106 (2018)
*This research was supported by MEXT as “Exploratory Challenge on Post-K computer” (Frontiers of Basic Science: Challenging the Limits).
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Presenters
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Taichi Kosugi
- University of Tokyo
- The University of Tokyo