Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite-Reference-Cited by-同舟云学术

Linear-scaling self-consistent field theory based molecular dynamics: application to C60buckyballs colliding with graphite

Published:2018-09-06 Issue:17 Volume:44 Page:1380-1386
ISSN:0892-7022
Container-title:Molecular Simulation
language:en
Short-container-title:Molecular Simulation

Author:

Richters Dorothee¹,Kühne Thomas D.²³

Affiliation:

1. Institute of Physical Chemistry and Center of Computational Sciences, Johannes Gutenberg University Mainz, Mainz, Germany

2. Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, University of Paderborn, Paderborn, Germany

3. Paderborn Center for Parallel Computing and Institute for Lightweight Design with Hybrid Systems, Paderborn, Germany

Funder

Graduate School of Excellence MAINZ

Carl Zeiss Foundation

European Research Council

Publisher

Informa UK Limited

Subject

Condensed Matter Physics,General Materials Science,General Chemical Engineering,Modeling and Simulation,Information Systems,General Chemistry

Link

https://www.tandfonline.com/doi/pdf/10.1080/08927022.2018.1511899

Reference62 articles.

1. Ab Initio Molecular Dynamics

2. Car-Parrinello molecular dynamics

3. Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies

4. Second generation Car-Parrinello molecular dynamics

5. From silicon to RNA: The coming of age of ab initio molecular dynamics

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