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Molecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and Validation

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dc.contributor.authorKatin, K. P.
dc.contributor.authorGrishakov, K. S.
dc.contributor.authorPodlivaev, A. I.
dc.contributor.authorMaslov, M. M.
dc.contributor.authorКатин, Константин Петрович
dc.contributor.authorГришаков, Константин Сергеевич
dc.contributor.authorПодливаев, Алексей Игоревич
dc.contributor.authorМаслов, Михаил Михайлович
dc.date.accessioned2024-11-26T12:32:28Z
dc.date.available2024-11-26T12:32:28Z
dc.date.issued2020
dc.description.abstractCopyright © 2020 American Chemical Society.We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale simulations (more than 1 s), unavailable for conventional molecular dynamics. No preliminary information about the system's potential landscape is needed for the use of this technique. The optimal interatomic potential modification is automatically derived from the previous simulation steps. The average time between adjusted potential energy fluctuations provides an accurate evaluation of physical time during the hyperdynamics simulation. The main application of the presented hyperdynamics method is the study of thermal-induced defects arising in the middle-sized or relatively large atomic systems at low temperatures. To validate the presented method, we apply it to the C60 cage and its derivative C60NH2. Hyperdynamics leads to the same results as a conventional molecular dynamics, but the former possesses much higher performance and accuracy due to the wider temperature region. The coefficient of acceleration achieves 107 and more.
dc.format.extentС. 2065-2070
dc.identifier.citationMolecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and Validation / Katin, K.P. [et al.] // Journal of Chemical Theory and Computation. - 2020. - 16. - № 4. - P. 2065-2070. - 10.1021/acs.jctc.9b01229
dc.identifier.doi10.1021/acs.jctc.9b01229
dc.identifier.urihttps://www.doi.org/10.1021/acs.jctc.9b01229
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85083545142&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000526313000007
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/21575
dc.relation.ispartofJournal of Chemical Theory and Computation
dc.titleMolecular Hyperdynamics Coupled with the Nonorthogonal Tight-Binding Approach: Implementation and Validation
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue4
oaire.citation.volume16
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