Literature by the same author
plus at Google Scholar

Bibliografische Daten exportieren
 

EMPIRE: A highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics

Title data

Margraf, Johannes T. ; Hennemann, Matthias ; Clark, Timothy:
EMPIRE: A highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics.
In: Journal of Molecular Modeling. Vol. 26 (2020) . - 43.
ISSN 0948-5023
DOI: https://doi.org/10.1007/s00894-020-4293-z

Abstract in another language

Direct NDDO-based Born-Oppenheimer molecular dynamics (MD) have been implemented in the semiempirical molecular orbital program EMPIRE. Fully quantum mechanical MD simulations on unprecedented time and length scales are possible, since the calculation of self-consistent wavefunctions and gradients is performed in a massively parallel manner. MD simulations can be performed in the NVE and NVT ensembles, using either deterministic (Berendsen) or stochastic (Langevin) thermostats. Furthermore, dynamics for condensed-phase systems can be performed under periodic boundary conditions. We show three exemplary applications: the dynamics of molecular reorganization upon ionization, long timescale dynamics of an endohedral fullerene, and calculation of the vibrational spectrum of a nanoparticle consisting of more than eight hundred atoms.

Further data

Item Type: Article in a journal
Refereed: Yes
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik > Chair Künstliche Intelligenz in der physiko-chemischen Materialanalytik - Univ.-Prof. Dr. Johannes Theo Margraf
Result of work at the UBT: No
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 13 Nov 2023 11:55
Last Modified: 13 Nov 2023 11:55
URI: https://eref.uni-bayreuth.de/id/eprint/87675