D cdftbmd : Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations-Reference-Cited by-同舟云学术

D cdftbmd : Divide‐and‐Conquer Density Functional Tight‐Binding Program for Huge‐System Quantum Mechanical Molecular Dynamics Simulations

Published:2019-03-03 Issue:15 Volume:40 Page:1538-1549
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Nishimura Yoshifumi¹,Nakai Hiromi¹²³^ORCID

Affiliation:

1. Waseda Research Institute for Science and Engineering, Waseda University 3‐4‐1 Okubo, Shinjuku‐ku, Tokyo 169‐8555 Japan

2. Department of Chemistry and BiochemistrySchool of Advanced Science and Engineering, Waseda University 3‐4‐1 Okubo, Shinjuku‐ku, Tokyo 169‐8555 Japan

3. ESICB, Kyoto University Kyotodaigaku‐Katsura, Kyoto 615‐8520 Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.25804

Reference166 articles.

1. Theory and range of modern semiempirical molecular orbital methods

2. Semiempirical quantum–chemical methods

3. Simplified LCAO Method for the Periodic Potential Problem

4. The tight-binding bond model

5. Tight-binding modelling of materials

Cited by 62 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Molecular Dynamics‐Based Conformational Simulation Method for Analysis of Arrival Time Distributions in Ion Mobility Mass Spectrometry;Advanced Theory and Simulations;2024-07-27

2. Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB;Journal of Chemical Theory and Computation;2024-07-25

3. Implementation of Nonadiabatic Molecular Dynamics for Intersystem Crossing Based on a Time-Dependent Density-Functional Tight-Binding Method;The Journal of Physical Chemistry A;2024-07-11

4. Excitation configuration analysis for divide-and-conquer excited-state calculation method using dynamical polarizability;The Journal of Chemical Physics;2024-06-24

5. Ab initio electron-lattice downfolding: Potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials;SciPost Physics;2024-02-09