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Finite-Temperature Single Molecule Vibrational Dynamics from Combined Density Functional Tight Binding Extended Lagrangian Dynamics Simulations and Time Series Analysis Cover

Finite-Temperature Single Molecule Vibrational Dynamics from Combined Density Functional Tight Binding Extended Lagrangian Dynamics Simulations and Time Series Analysis

Cybernetics and Information Technologies
Volume 20 (2020): Issue 6 (December 2020)
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Open Access
|Dec 2020
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DOI: https://doi.org/10.2478/cait-2020-0074 | Journal eISSN: 1314-4081 | Journal ISSN: 1311-9702 (formerly 1314-4081)
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Language: English
Page range: 201 - 212
Submitted on: Aug 25, 2020
Accepted on: Nov 5, 2020
Published on: Dec 31, 2020
Published by: Bulgarian Academy of Sciences, Institute of Information and Communication Technologies
In partnership with: Paradigm Publishing Services
Keywords:
Atom-centered density matrix propagation,
density functional tight binding,
molecular dynamics,
finite-temperature vibrational dynamics,
formic acid,
torsional motion
Related subjects:
Computer sciences,
Information technology

© 2020 Bojana Koteska, Anastas Mishev, Ljupco Pejov, published by Bulgarian Academy of Sciences, Institute of Information and Communication Technologies
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 20 (2020): Issue 6 (December 2020)
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