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Linear response function approach for the boundary problem of QM/MM methods
Author(s) -
Ueda Koki,
Yamanaka Shusuke,
Nakata Kazuto,
Ehara Masahiro,
Okumura Mitsutaka,
Yamaguchi Kizashi,
Nakamura Haruki
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24106
Subject(s) - qm/mm , function (biology) , boundary (topology) , physics , mathematics , quantum mechanics , mathematical analysis , molecular dynamics , evolutionary biology , biology
We present a simple approach to treat the boundary problem in quantum mechanics and molecular mechanical (QM/MM) methods. The method is based on ab initio calculations of linear response functions, which indicate nonlocal polarization of densities due to the perturbations at the specific site. We describe basic ideas as well as some numerical results. The computational results will be discussed with the boundary problem in QM/MM methods. © 2012 Wiley Periodicals, Inc.