Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding-Reference-Cited by-同舟云学术

Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding

Published:2018-02-14 Issue:6 Volume:148 Page:064115
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Nishimoto Yoshio¹^ORCID,Fedorov Dmitri G.²^ORCID

Affiliation:

1. Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihiraki-cho, Sakyo-ku, Kyoto 606-8103, Japan

2. Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan

Funder

MEXT | Japan Society for the Promotion of Science

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference110 articles.

1. Large-Scale Computations in Chemistry: A Bird’s Eye View of a Vibrant Field

2. Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics

3. Efficient Calculation of Electronic Structure Using O(N) Density Functional Theory

4. All-Atom Molecular Dynamics of Virus Capsids as Drug Targets

5. Application of the PM6 method to modeling proteins

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