Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems

Kizashi Yamaguchi ^a,b,c,d,*, Hiroshi Isobe ^e, Mitsuo Shoji ^f, Koichi Miyagawa ^a, Shusuke Yamanaka ^b,g, Takashi Kawakami ^c,g, Takahito Nakajima ^c

Journal of Photochemistry and Photobiology A: Chemistry Volume 402, 1 November 2020, 112791

a The Institute for Scientific and Industrial Research, Osaka University, Ibaraki, Osaka, 567-0047, Japan

b Division of Quantum Information and Quantum Biology (QIQB), Osaka University, Toyonaka, 560-0043, Japan

c RIKEN Center for Computational Science, Kobe, Hyogo, 650-0047, Japan

d Institute for Nanoscience Design, Osaka University, Toyonaka, Osaka, 560-8531, Japan

e Graduate School of Natural Science and Technology, Okayama University, Okayama 700-8530, Japan

f Center of Computational Sciences, Tsukuba University, Tsukuba, Ibaraki 305-8577, Japan

g Graduate School of Science, Osaka University, Toyonaka, Osaka, 560-0043, Japan