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

Donati, Greta; Wildman, Andrew; Caprasecca, Stefano; Lingerfelt, David B.; Lipparini, Filippo; Mennucci, Benedetta; Li, Xiaosong

doi:10.1021/acs.jpclett.7b02320

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

Journal Article · Tue Oct 10 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.7b02320· OSTI ID:1594491

Donati, Greta ^[1]; Wildman, Andrew ^[1]; Caprasecca, Stefano ^[2]; Lingerfelt, David B. ^[1];

^[2];

^[1]

Univ. of Washington, Seattle, WA (United States)
Univ. di Pisa (Italy)

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.

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Research Organization:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0006863; CHE-1565520; MRI-1624430

OSTI ID:: 1594491

Journal Information:: Journal of Physical Chemistry Letters, Vol. 8, Issue 21; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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