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Title: Nonadiabatic Molecular Dynamics Simulations Based on Time-Dependent Density Functional Tight-Binding Method

Abstract

Nonadiabatic excited-state molecular dynamics underpin many photophysical and photochemical phenomena, such as exciton dynamics, charge separation and transport. In this work, we present an efficient nonadiabatic molecular dynamic (NAMD) simulation method based on time-dependent density functional tight-binding (TDDFTB) theory. Specifically, the adiabatic electronic structure, an essential NAMD input, is described at the TDDFTB level. Here, the nonadiabatic effects originating from the coupled motions of electrons and nuclei are treated by the trajectory surface hopping algorithm. To improve the computational efficiency, nonadiabatic couplings between excited states within the TDDFTB method are derived and implemented using an analytical approach. Further, the time-dependent nonadiabatic coupling scalars are calculated based on the overlap between molecular orbitals rather than the Slater determinants to speed up the simulations. In addition, the electronic decoherence scheme and a state reassigned unavoided crossings algorithm, which has been implemented in the NEXMD software, are used to improve the accuracy of the simulated dynamics and handle trivial unavoided crossings. Finally, the photoinduced nonadiabatic dynamics of a benzene molecule are simulated to demonstrate our implementation. The results for excited state NAMD simulations of benzene molecule based on TDDFTB method compare well that obtained with numerically expensive time-dependent density functional theory. The proposedmore » methodology provides an attractive theoretical simulation tool for predicting the photophysical and photochemical properties of complex materials.« less

Authors:
 [1];  [2]; ORCiD logo [3];  [4]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [3]
+ Show Author Affiliations
  1. Shenzhen JL Computational Science and Applied Research Institute (China)
  2. Huaiyin Normal Univ., Huaian (China)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  4. Shenzhen JL Computational Science and Applied Research Institute (China); Beijing Computational Science Research Center (China); Univ. of Bremen (Germany)
Publication Date:
Research Org.:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division; National Natural Science Foundation of China (NSFC); Guangdong Shenzhen Joint Key Fund; Shenzhen Basic Research Fund; Sino-German Mobility Program
OSTI Identifier:
1879390
Report Number(s):
LA-UR-21-32095
Journal ID: ISSN 0021-9606; TRN: US2308121
Grant/Contract Number:  
89233218CNA000001; KC0301030; KC030103172684; SC0019484; 22073007; U1930402; 2019B1515120045; JCYJ20190813164805689; M-0215
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 157; Journal Issue: 8; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Non-adiabatic molecular dynamics; Density functional tight-binding

Citation Formats

Wu, Xiaoyan, Wen, Shizheng, Song, Huajing, Frauenheim, Thomas, Tretiak, Sergei, Yam, ChiYung, and Zhang, Yu. Nonadiabatic Molecular Dynamics Simulations Based on Time-Dependent Density Functional Tight-Binding Method. United States: N. p., 2022. Web. doi:10.1063/5.0100339.
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Wu, Xiaoyan, Wen, Shizheng, Song, Huajing, Frauenheim, Thomas, Tretiak, Sergei, Yam, ChiYung, & Zhang, Yu. Nonadiabatic Molecular Dynamics Simulations Based on Time-Dependent Density Functional Tight-Binding Method. United States. https://doi.org/10.1063/5.0100339
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Wu, Xiaoyan, Wen, Shizheng, Song, Huajing, Frauenheim, Thomas, Tretiak, Sergei, Yam, ChiYung, and Zhang, Yu. Tue . "Nonadiabatic Molecular Dynamics Simulations Based on Time-Dependent Density Functional Tight-Binding Method". United States. https://doi.org/10.1063/5.0100339. https://www.osti.gov/servlets/purl/1879390.
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@article{osti_1879390,
title = {Nonadiabatic Molecular Dynamics Simulations Based on Time-Dependent Density Functional Tight-Binding Method},
author = {Wu, Xiaoyan and Wen, Shizheng and Song, Huajing and Frauenheim, Thomas and Tretiak, Sergei and Yam, ChiYung and Zhang, Yu},
abstractNote = {Nonadiabatic excited-state molecular dynamics underpin many photophysical and photochemical phenomena, such as exciton dynamics, charge separation and transport. In this work, we present an efficient nonadiabatic molecular dynamic (NAMD) simulation method based on time-dependent density functional tight-binding (TDDFTB) theory. Specifically, the adiabatic electronic structure, an essential NAMD input, is described at the TDDFTB level. Here, the nonadiabatic effects originating from the coupled motions of electrons and nuclei are treated by the trajectory surface hopping algorithm. To improve the computational efficiency, nonadiabatic couplings between excited states within the TDDFTB method are derived and implemented using an analytical approach. Further, the time-dependent nonadiabatic coupling scalars are calculated based on the overlap between molecular orbitals rather than the Slater determinants to speed up the simulations. In addition, the electronic decoherence scheme and a state reassigned unavoided crossings algorithm, which has been implemented in the NEXMD software, are used to improve the accuracy of the simulated dynamics and handle trivial unavoided crossings. Finally, the photoinduced nonadiabatic dynamics of a benzene molecule are simulated to demonstrate our implementation. The results for excited state NAMD simulations of benzene molecule based on TDDFTB method compare well that obtained with numerically expensive time-dependent density functional theory. The proposed methodology provides an attractive theoretical simulation tool for predicting the photophysical and photochemical properties of complex materials.},
doi = {10.1063/5.0100339},
journal = {Journal of Chemical Physics},
number = 8,
volume = 157,
place = {United States},
year = {Tue Jul 19 00:00:00 EDT 2022},
month = {Tue Jul 19 00:00:00 EDT 2022}
}
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  • The Journal of Chemical Physics, Vol. 114, Issue 24
  • DOI: 10.1063/1.1376633

Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach
journal, October 2013

  • Domínguez, A.; Aradi, B.; Frauenheim, T.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 11
  • DOI: 10.1021/ct400123t

Self-Trapping of Excitons, Violation of Condon Approximation, and Efficient Fluorescence in Conjugated Cycloparaphenylenes
journal, October 2014

  • Adamska, Lyudmyla; Nayyar, Iffat; Chen, Hang
  • Nano Letters, Vol. 14, Issue 11
  • DOI: 10.1021/nl503133e

Auf dem Weg zu makrocyclischenpara-Phenylenen
journal, July 1993

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