Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method-Reference-Cited by-同舟云学术

Analytic Gradient for Time-Dependent Density Functional Theory Combined with the Fragment Molecular Orbital Method

Published:2023-02-08 Issue:4 Volume:19 Page:1276-1285
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Nakata Hiroya¹^ORCID,Fedorov Dmitri G.²^ORCID

Affiliation:

1. Department of Chemistry, Kyungpook National University, Daegu 41566, South Korea

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

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c01177

Reference97 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. Generalized energy‐based fragmentation approach for modeling condensed phase systems

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