Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals-Reference-Cited by-同舟云学术

Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals

Published:2022-02-11 Issue:9 Volume:43 Page:588-597
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J Comput Chem

Author:

Mandal Sagarmoy¹²³,Kar Ritama¹,Klöffel Tobias²³,Meyer Bernd²³^ORCID,Nair Nisanth N.¹^ORCID

Affiliation:

1. Department of Chemistry Indian Institute of Technology Kanpur (IITK) Kanpur India

2. Interdisciplinary Center for Molecular Materials and Computer Chemistry Center Friedrich‐Alexander‐Universität Erlangen‐Nürnberg (FAU) Erlangen Germany

3. Erlangen National High Performance Computing Center (NHR@FAU) Friedrich‐Alexander‐Universität Erlangen‐Nürnberg Erlangen Germany

Funder

Bundesministerium für Bildung und Forschung

Deutsche Forschungsgemeinschaft

ASCRS Research Foundation

Science and Engineering Research Board

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26816

Reference68 articles.

1. Ab Initio Molecular Dynamics

2. Understanding Modern Molecular Dynamics: Techniques and Applications

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