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Title: An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem

Abstract

The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is a controlled approximation to non-adiabatic dynamics with a particular strength in the proper description of decoherence effects due to branching of vibrational wavepackets at a level crossing. Here we report a new implementation of the AIMC algorithm in the open source NWChem computational chemistry program. The framework combines linear-response time-dependent density functional theory with Ehrenfest mean-eld theory to determine the equations of motion for classical trajectories. The multi-dimensional wave function is decomposed into a superposition of Gaussian coherent states guided by Ehrenfest trajectories (i.e., MCE approach), which can clone with fully quantum mechanical amplitudes and phases. By using an efficient time-derivative based non-adiabatic coupling approach within the AIMC method, all observable are calculated on-the-y in the non-adiabatic molecular dynamics process. As a representative example, we apply our implementation to study the ultrafast photoinduced electronic and vibrational energy transfer in a pyridine molecule. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer are discussed. This new AIMC implementation provides a high-levelmore » non-adiabatic molecular dynamics framework for simulating photoexcited dynamics in complex molecular systems and experimentally relevant ultrafast spectroscopic probes, such as nonlinear coherent optical and X-ray signals.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2];  [1]; ORCiD logo [1]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [1]
+ Show Author Affiliations
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. National Univ. of Quilmes, Bernal (Argentina)
  3. Univ. of California, Irvine, CA (United States)
  4. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Scientific and Technical Research Council (CONICET)
OSTI Identifier:
1808061
Alternate Identifier(s):
OSTI ID: 1810557; OSTI ID: 1819159
Report Number(s):
PNNL-SA-159312; LA-UR-21-22236
Journal ID: ISSN 1549-9618
Grant/Contract Number:  
AC05-76RL01830; KC0301030; KC030103172684; SC0019484; PICT-2018-2360; 89233218CNA000001
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 17; Journal Issue: 6; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Wave function; Electrical energy; Genetics; Computational chemistry; Excited states

Citation Formats

Song, Huajing, Freixas, Victor M., Fernandez-Alberti, Sebastian, White, Alexander J., Zhang, Yu, Mukamel, Shaul, Govind, Niranjan, and Tretiak, Sergei. An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem. United States: N. p., 2021. Web. doi:10.1021/acs.jctc.1c00131.
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Song, Huajing, Freixas, Victor M., Fernandez-Alberti, Sebastian, White, Alexander J., Zhang, Yu, Mukamel, Shaul, Govind, Niranjan, & Tretiak, Sergei. An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem. United States. https://doi.org/10.1021/acs.jctc.1c00131
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Song, Huajing, Freixas, Victor M., Fernandez-Alberti, Sebastian, White, Alexander J., Zhang, Yu, Mukamel, Shaul, Govind, Niranjan, and Tretiak, Sergei. Thu . "An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem". United States. https://doi.org/10.1021/acs.jctc.1c00131. https://www.osti.gov/servlets/purl/1808061.
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@article{osti_1808061,
title = {An Ab Initio Multiple Cloning Method for Non-Adiabatic Excited-State Molecular Dynamics in NWChem},
author = {Song, Huajing and Freixas, Victor M. and Fernandez-Alberti, Sebastian and White, Alexander J. and Zhang, Yu and Mukamel, Shaul and Govind, Niranjan and Tretiak, Sergei},
abstractNote = {The recently developed ab-initio multiple cloning (AIMC) approach based on the multicongurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. The AIMC method is a controlled approximation to non-adiabatic dynamics with a particular strength in the proper description of decoherence effects due to branching of vibrational wavepackets at a level crossing. Here we report a new implementation of the AIMC algorithm in the open source NWChem computational chemistry program. The framework combines linear-response time-dependent density functional theory with Ehrenfest mean-eld theory to determine the equations of motion for classical trajectories. The multi-dimensional wave function is decomposed into a superposition of Gaussian coherent states guided by Ehrenfest trajectories (i.e., MCE approach), which can clone with fully quantum mechanical amplitudes and phases. By using an efficient time-derivative based non-adiabatic coupling approach within the AIMC method, all observable are calculated on-the-y in the non-adiabatic molecular dynamics process. As a representative example, we apply our implementation to study the ultrafast photoinduced electronic and vibrational energy transfer in a pyridine molecule. The effects of the cloning procedure on electronic and vibrational coherence, relaxation and unidirectional energy transfer are discussed. This new AIMC implementation provides a high-level non-adiabatic molecular dynamics framework for simulating photoexcited dynamics in complex molecular systems and experimentally relevant ultrafast spectroscopic probes, such as nonlinear coherent optical and X-ray signals.},
doi = {10.1021/acs.jctc.1c00131},
journal = {Journal of Chemical Theory and Computation},
number = 6,
volume = 17,
place = {United States},
year = {Thu May 20 00:00:00 EDT 2021},
month = {Thu May 20 00:00:00 EDT 2021}
}
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Simulation of the photodeactivation of formamide in the nO-π∗ and π-π∗ states: An ab initio on-the-fly surface-hopping dynamics study
journal, December 2007

  • Antol, Ivana; Eckert-Maksić, Mirjana; Barbatti, Mario
  • The Journal of Chemical Physics, Vol. 127, Issue 23
  • DOI: 10.1063/1.2804862

On the use of Ehrenfest's theorem in molecular scattering
journal, September 1983

NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations
journal, July 2020

  • Malone, Walter; Nebgen, Benjamin; White, Alexander
  • Journal of Chemical Theory and Computation, Vol. 16, Issue 9
  • DOI: 10.1021/acs.jctc.0c00248

Resonant nonlinear polarizabilities in the time-dependent density functional theory
journal, November 2003

  • Tretiak, S.; Chernyak, V.
  • The Journal of Chemical Physics, Vol. 119, Issue 17
  • DOI: 10.1063/1.1614240
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