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Title: State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives

Abstract

Spin–orbit coupling (SOC) is an important driving force in photochemistry. In this work, we develop a perturbative spin–orbit coupling method within the linear response time-dependent density function theory framework (TDDFT-SO). A full state interaction scheme, including singlet– triplet and triplet–triplet coupling, is introduced to describe not only the coupling between the ground and excited states, but also between excited states with all couplings between spin microstates. In addition, expressions to compute spectral oscillator strengths are presented. Scalar relativity is included variationally using the second-order Douglas-Kroll-Hess Hamiltonian, and the TDDFT-SO method is validated against variational SOC relativistic methods for atomic, diatomic, and transition metal complexes to determine the range of applicability and potential limitations. To demonstrate the robustness of TDDFT-SO for large-scale chemical systems, the UV–Vis spectrum of Au25(SR)18– is computed and compared to experiment. Perspectives on the limitation, accuracy, and capability of perturbative TDDFT-SO are presented via analyses of benchmark calculations. Additionally, an open-source Python software package (PyTDDFT-SO) is developed and released to interface with the Gaussian 16 quantum chemistry software package to perform this calculation.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2];  [3]; ORCiD logo [1]
+ Show Author Affiliations
  1. Department of Chemistry, University of Washington, Seattle, Washington98195, United States
  2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico87545, United States
  3. Gaussian Inc., 340 Quinnipiac Street, Bldg 40, Wallingford, Connecticut06492, United States
Publication Date:
Research Org.:
Univ. of Washington, Seattle, WA (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA); US Air Force Office of Scientific Research (AFOSR); USDOE Laboratory Directed Research and Development (LDRD) Program
OSTI Identifier:
1922979
Alternate Identifier(s):
OSTI ID: 1958718; OSTI ID: 1963656
Report Number(s):
LA-UR-22-32354
Journal ID: ISSN 2691-3704
Grant/Contract Number:  
89233218CNA000001; AC52-06NA25396; FA9550-21-1-0344
Resource Type:
Published Article
Journal Name:
JACS Au
Additional Journal Information:
Journal Name: JACS Au Journal Volume: 3 Journal Issue: 2; Journal ID: ISSN 2691-3704
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; spin−orbit coupling; TDDFT; fine-structure splitting; Breit-Pauli Hamiltonian; transition metal complex; excited states; Hamiltonians; mathematical models; quantum mechanics; time dependent density functional theory

Citation Formats

Liao, Can, Kasper, Joseph M., Jenkins, Andrew J., Yang, Ping, Batista, Enrique R., Frisch, Michael J., and Li, Xiaosong. State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives. United States: N. p., 2023. Web. doi:10.1021/jacsau.2c00659.
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Liao, Can, Kasper, Joseph M., Jenkins, Andrew J., Yang, Ping, Batista, Enrique R., Frisch, Michael J., & Li, Xiaosong. State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives. United States. https://doi.org/10.1021/jacsau.2c00659
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Liao, Can, Kasper, Joseph M., Jenkins, Andrew J., Yang, Ping, Batista, Enrique R., Frisch, Michael J., and Li, Xiaosong. Wed . "State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives". United States. https://doi.org/10.1021/jacsau.2c00659.
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@article{osti_1922979,
title = {State Interaction Linear Response Time-Dependent Density Functional Theory with Perturbative Spin–Orbit Coupling: Benchmark and Perspectives},
author = {Liao, Can and Kasper, Joseph M. and Jenkins, Andrew J. and Yang, Ping and Batista, Enrique R. and Frisch, Michael J. and Li, Xiaosong},
abstractNote = {Spin–orbit coupling (SOC) is an important driving force in photochemistry. In this work, we develop a perturbative spin–orbit coupling method within the linear response time-dependent density function theory framework (TDDFT-SO). A full state interaction scheme, including singlet– triplet and triplet–triplet coupling, is introduced to describe not only the coupling between the ground and excited states, but also between excited states with all couplings between spin microstates. In addition, expressions to compute spectral oscillator strengths are presented. Scalar relativity is included variationally using the second-order Douglas-Kroll-Hess Hamiltonian, and the TDDFT-SO method is validated against variational SOC relativistic methods for atomic, diatomic, and transition metal complexes to determine the range of applicability and potential limitations. To demonstrate the robustness of TDDFT-SO for large-scale chemical systems, the UV–Vis spectrum of Au25(SR)18– is computed and compared to experiment. Perspectives on the limitation, accuracy, and capability of perturbative TDDFT-SO are presented via analyses of benchmark calculations. Additionally, an open-source Python software package (PyTDDFT-SO) is developed and released to interface with the Gaussian 16 quantum chemistry software package to perform this calculation.},
doi = {10.1021/jacsau.2c00659},
journal = {JACS Au},
number = 2,
volume = 3,
place = {United States},
year = {Wed Feb 01 00:00:00 EST 2023},
month = {Wed Feb 01 00:00:00 EST 2023}
}
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