The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions-Reference-Cited by-同舟云学术

The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions

Published:2021-03-21 Issue:11 Volume:154 Page:111102
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. Graduate School of Science, Kyoto University, Kitashirakawa Oiwakecho, Sakyoku, Kyoto 606-8502, 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

Japan Society for the Promotion of Science

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0039520

Reference61 articles.

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

2. Fragmentation Methods: A Route to Accurate Calculations on Large Systems

3. Investigation of the interaction between molecules at medium distances

4. Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations

5. Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory

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