2018 The Chemical Society of Japan

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Academic Program (AP)

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Theoretical Chemistry, Chemoinformatics, and Computational Chemistry

Wed. Mar 21, 2018 9:00 AM - 12:20 PM E2 (1012, Bldg. 10)

2E2-01～2E2-05　KAWAI, Shinnosuke
2E2-08～2E2-13　YAMAMOTO, Norifumi
2E2-15～2E2-20　KISHI, Ryohei

AM

11:00 AM - 11:10 AM

[2E2-13] Two-component Relativistic Time-Dependent Density Functional Theory Based on Noncollinear Spin Density

01.Oral A

○HIRAGA, Kenta; IKABATA, Yasuhiro; NAKAI, Hiromi (Grad. Sch. Advanced Sci. Eng., Waseda Univ.)

PC Setting Time : 10:00 - 10:10

Keywords:time-dependent density functional theory、relativistic effects、spin-orbit interaction、noncollinearity、infinite-order Douglas-Kroll-Hess method