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 »
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- National Univ. of Quilmes, Bernal (Argentina)
- Univ. of California, Irvine, CA (United States)
- 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.
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
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.
@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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