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Title: Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

Abstract

Real-time time-dependent density functional theory (RT-TDDFT) is a powerful tool for obtaining spectroscopic observables and understanding complex, time-dependent properties. Currently, performing RT-TDDFT calculations on large, fully quantum mechanical systems is not computationally feasible. Previously, polarizable mixed quantum mechanical and molecular mechanical (QM/MMPol) models have been successful in providing accurate, yet efficient, approximations to a fully quantum mechanical system. Here, we develop a coupling scheme between induced dipole based QM/MMPol and RT-TDDFT. Our approach is validated by comparing calculated spectra with both real-time and linear-response TDDFT calculations. Here, the model developed within provides an accurate method for performing RT-TDDFT calculations on extended systems while accounting for mutual polarization between the quantum mechanical and molecular mechanical regions.

Authors:
 [1];  [1];  [2];  [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of Washington, Seattle, WA (United States)
  2. Univ. di Pisa (Italy)
Publication Date:
Research Org.:
Univ. of Washington, Seattle, WA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1594491
Grant/Contract Number:  
SC0006863; CHE-1565520; MRI-1624430
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 8; Journal Issue: 21; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electrical properties; Time dependant density functional theory; Molecular structure; Chemical calculations; Polarization

Citation Formats

Donati, Greta, Wildman, Andrew, Caprasecca, Stefano, Lingerfelt, David B., Lipparini, Filippo, Mennucci, Benedetta, and Li, Xiaosong. Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field. United States: N. p., 2017. Web. https://doi.org/10.1021/acs.jpclett.7b02320.
Donati, Greta, Wildman, Andrew, Caprasecca, Stefano, Lingerfelt, David B., Lipparini, Filippo, Mennucci, Benedetta, & Li, Xiaosong. Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field. United States. https://doi.org/10.1021/acs.jpclett.7b02320
Donati, Greta, Wildman, Andrew, Caprasecca, Stefano, Lingerfelt, David B., Lipparini, Filippo, Mennucci, Benedetta, and Li, Xiaosong. Tue . "Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field". United States. https://doi.org/10.1021/acs.jpclett.7b02320. https://www.osti.gov/servlets/purl/1594491.
@article{osti_1594491,
title = {Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field},
author = {Donati, Greta and Wildman, Andrew and Caprasecca, Stefano and Lingerfelt, David B. and Lipparini, Filippo and Mennucci, Benedetta and Li, Xiaosong},
abstractNote = {Real-time time-dependent density functional theory (RT-TDDFT) is a powerful tool for obtaining spectroscopic observables and understanding complex, time-dependent properties. Currently, performing RT-TDDFT calculations on large, fully quantum mechanical systems is not computationally feasible. Previously, polarizable mixed quantum mechanical and molecular mechanical (QM/MMPol) models have been successful in providing accurate, yet efficient, approximations to a fully quantum mechanical system. Here, we develop a coupling scheme between induced dipole based QM/MMPol and RT-TDDFT. Our approach is validated by comparing calculated spectra with both real-time and linear-response TDDFT calculations. Here, the model developed within provides an accurate method for performing RT-TDDFT calculations on extended systems while accounting for mutual polarization between the quantum mechanical and molecular mechanical regions.},
doi = {10.1021/acs.jpclett.7b02320},
journal = {Journal of Physical Chemistry Letters},
number = 21,
volume = 8,
place = {United States},
year = {2017},
month = {10}
}

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