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  Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics

Albareda Piquer, G., Lively, K., Sato, S., Kelly, A., & Rubio, A. (2021). Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics. Journal of Chemical Theory and Computation, 17(12), 7321-7340. doi:10.1021/acs.jctc.1c00772.

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Item Permalink: https://hdl.handle.net/21.11116/0000-0008-CC51-7 Version Permalink: https://hdl.handle.net/21.11116/0000-000B-F1CF-C
Genre: Journal Article

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2021
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© The Authors. Published by American Chemical Society
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https://arxiv.org/abs/2107.01094 (Preprint)
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https://doi.org/10.1021/acs.jctc.1c00772 (Publisher version)
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 Creators:
Albareda Piquer, G.1, 2, 3, 4, Author           
Lively, K.3, 4, Author           
Sato, S.3, 4, 5, Author           
Kelly, A.3, 4, 6, 7, Author           
Rubio, A.1, 3, 4, 6, 8, Author           
Affiliations:
1Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Universidad del País Vasco (UPV/EHU), ou_persistent22              
2Institute of Theoretical and Computational Chemistry, University of Barcelona, ou_persistent22              
3Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
4Center for Free-Electron Laser Science, ou_persistent22              
5Center for Computational Sciences, University of Tsukuba, ou_persistent22              
6The Hamburg Centre for Ultrafast Imaging, University of Hamburg, ou_persistent22              
7Department of Chemistry, Dalhousie University, Halifax, ou_persistent22              
8Center for Computational Quantum Physics (CCQ), Flatiron Institute, ou_persistent22              

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 Abstract: We demonstrate that a conditional wave function theory enables a unified and efficient treatment of the equilibrium structure and nonadiabatic dynamics of correlated electron–ion systems. The conditional decomposition of the many-body wave function formally recasts the full interacting wave function of a closed system as a set of lower-dimensional (conditional) coupled “slices”. We formulate a variational wave function ansatz based on a set of conditional wave function slices and demonstrate its accuracy by determining the structural and time-dependent response properties of the hydrogen molecule. We then extend this approach to include time-dependent conditional wave functions and address paradigmatic nonequilibrium processes including strong-field molecular ionization, laser-driven proton transfer, and nuclear quantum effects induced by a conical intersection. This work paves the road for the application of conditional wave function theory in equilibrium and out-of-equilibrium ab initio molecular simulations of finite and extended systems.

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Language(s): eng - English
 Dates: 2021-08-022021-11-092021-12-14
 Publication Status: Issued
 Pages: 20
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2107.01094
DOI: 10.1021/acs.jctc.1c00772
 Degree: -

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Project name : This work was supported by the European Research Council (ERC-2015-AdG694097), the Cluster of Excellence “CUI: Advanced Imaging of Matter” of the Deutsche Forschungsgemeinschaft (DFG)─EXC 2056─project ID 390715994, Grupos Consolidados (IT1249-19), and the SFB925 “Light induced dynamics and control of correlated quantum systems”. The Flatiron Institute is a division of the Simons Foundation. The authors also acknowledge financial support from the JSPS KAKENHI Grant Number 20K14382, the Spanish Ministerio de Economía y Competitividad, Project Nos. PID2019-109518GB-I00 and CTQ2017-87773-P/AEI/FEDER, the Spanish Structures of Excellence María de Maeztu program through grant MDM-2017-0767, and Generalitat de Catalunya, Project No. 2017 SGR 348.
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Source 1

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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 17 (12) Sequence Number: - Start / End Page: 7321 - 7340 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832