Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics-Reference-Cited by-同舟云学术

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Algorithm advances and applications of time‐dependent first‐principles simulations for ultrafast dynamics

Published:2021-10 Issue: Volume: Page:
ISSN:1759-0876
Container-title:WIREs Computational Molecular Science
language:en
Short-container-title:WIREs Comput Mol Sci

Author:

Liu Wen‐Hao¹²^ORCID,Wang Zhi¹,Chen Zhang‐Hui³,Luo Jun‐Wei¹²⁴,Li Shu‐Shen¹²⁴,Wang Lin‐Wang³^ORCID

Affiliation:

1. State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors Chinese Academy of Sciences Beijing China

2. Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of Sciences Beijing China

3. Materials Science Division Lawrence Berkeley National Laboratory Berkeley California USA

4. Beijing Academy of Quantum Information Sciences Beijing China

Funder

Basic Energy Sciences

Chinese Academy of Sciences

National Natural Science Foundation of China

Publisher

Wiley

Subject

Materials Chemistry,Computational Mathematics,Physical and Theoretical Chemistry,Computer Science Applications,Biochemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1577

Reference129 articles.

1. Ab initio molecular dynamics of liquid water using embedded‐fragment second‐order many‐body perturbation theory towards its accurate property prediction;Willow SY;Sci Rep,2015

2. BurnhamCJ EnglishNJ. Communication: librational dynamics in water sI and sII clathrate hydrates and ice Ih: molecular‐dynamics insights. 2016;144:051101.https://doi.org/10.1063/1.4941330

3. Importance of three‐body interactions in molecular dynamics simulations of water demonstrated with the fragment molecular orbital method;Pruitt SR;J Chem Theory Comput,2016

4. Mixed Grotthuss and vehicle transport mechanism in proton conducting polymers from ab initio molecular dynamics simulations;Ludueña GA;Chem Mater,2011

5. Modeling polymorphic molecular crystals with electronic structure theory;Beran GJO;Chem Rev,2016

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