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Title: The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation

Abstract

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavourable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like time-dependent density functional theory within the Tamm–Dancoff approximation (TDDFT/TDA), alleviate this cost for moderately sized molecular systems simulated on realistic time scales. Although TDDFT/TDA does have some limitations in accuracy, an appealing feature is that, in addition to including electron correlation through the use of a density functional, the cost of calculating analytic nuclear gradients and nonadiabatic coupling vectors is often computationally feasible even for moderately sized basis sets. Here in this work, some of the benefits and limitations of TDDFT/TDA are discussed and analysed with regard to its applicability as a ‘back-end’ electronic structure method for the symmetric quasi-classical Meyer–Miller model (SQC/MM). In order to investigate the benefits and limitations of TDDFT/TDA, SQC/MM is employed to predict and analyse a prototypical example of excited-state hydrogen transfer in gas-phase malonaldehyde. Then, the ring-opening dynamics of selenophene are simulated, which highlight some of the deficiencies of TDDFT/TDA. Additionally, some new algorithms are proposed that speed up the calculation of analytic nuclear gradients and nonadiabatic coupling vectors for a set of excited electronic states.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. University of California, Berkeley, CA (United States)
  2. University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1985499
Grant/Contract Number:  
AC02-05CH11231; CHE-1856707
Resource Type:
Accepted Manuscript
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Volume: 121; Journal Issue: 7-8; Journal ID: ISSN 0026-8976
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; quasi-classical nonadiabatic dynamics; time-dependent density functional theory; molecular dynamics

Citation Formats

Talbot, Justin J., Head-Gordon, Martin, and Cotton, Stephen J. The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation. United States: N. p., 2022. Web. doi:10.1080/00268976.2022.2153761.
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Talbot, Justin J., Head-Gordon, Martin, & Cotton, Stephen J. The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation. United States. https://doi.org/10.1080/00268976.2022.2153761
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Talbot, Justin J., Head-Gordon, Martin, and Cotton, Stephen J. Fri . "The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation". United States. https://doi.org/10.1080/00268976.2022.2153761. https://www.osti.gov/servlets/purl/1985499.
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@article{osti_1985499,
title = {The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation},
author = {Talbot, Justin J. and Head-Gordon, Martin and Cotton, Stephen J.},
abstractNote = {The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavourable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like time-dependent density functional theory within the Tamm–Dancoff approximation (TDDFT/TDA), alleviate this cost for moderately sized molecular systems simulated on realistic time scales. Although TDDFT/TDA does have some limitations in accuracy, an appealing feature is that, in addition to including electron correlation through the use of a density functional, the cost of calculating analytic nuclear gradients and nonadiabatic coupling vectors is often computationally feasible even for moderately sized basis sets. Here in this work, some of the benefits and limitations of TDDFT/TDA are discussed and analysed with regard to its applicability as a ‘back-end’ electronic structure method for the symmetric quasi-classical Meyer–Miller model (SQC/MM). In order to investigate the benefits and limitations of TDDFT/TDA, SQC/MM is employed to predict and analyse a prototypical example of excited-state hydrogen transfer in gas-phase malonaldehyde. Then, the ring-opening dynamics of selenophene are simulated, which highlight some of the deficiencies of TDDFT/TDA. Additionally, some new algorithms are proposed that speed up the calculation of analytic nuclear gradients and nonadiabatic coupling vectors for a set of excited electronic states.},
doi = {10.1080/00268976.2022.2153761},
journal = {Molecular Physics},
number = 7-8,
volume = 121,
place = {United States},
year = {Fri Dec 09 00:00:00 EST 2022},
month = {Fri Dec 09 00:00:00 EST 2022}
}
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https://doi.org/10.1080/00268976.2022.2153761
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