The 100th CSJ Annual Meeting

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Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Sun. Mar 22, 2020 9:30 AM - 12:30 PM E2 (K402, Lecture Hall Bldg. [4F])

1E2-04～1E2-07 KITAGAWA, Yasutaka
1E2-10～1E2-13 SEINO, Junji
1E2-16～1E2-20 SATO, Hirofumi

10:30 AM - 10:40 AM

[1E2-10] Spin contamination errors in DFT/plane-wave calculations

Oral A

○TADA, Kohei; KAWAKAMI, Takashi; KITAGAWA, Yasutaka; OKUMURA, Mitsutaka; YAMAGUCHI, Kizashi; TANAKA, Shingo (RIECEN, AIST)

PC Setting Time: 10:20-10:30

Keywords:Spin contamination, dnsity functional theory, plane-wave basis set, approximate spin projection

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