English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
 
 
DownloadE-Mail
  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.

Item is

Files

show Files
hide Files
:
acs.jctc.1c00772.pdf (Publisher version), 5MB
Name:
acs.jctc.1c00772.pdf
Description:
Open Access
OA-Status:
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2021
Copyright Info:
© The Authors. Published by American Chemical Society

Locators

show
hide
Locator:
https://arxiv.org/abs/2107.01094 (Preprint)
Description:
-
OA-Status:
Locator:
https://doi.org/10.1021/acs.jctc.1c00772 (Publisher version)
Description:
-
OA-Status:

Creators

show
hide
 Creators:
Albareda Piquer, G.1, 2, 3, 4, Author
Lively, K.3, 4, 5, Author           
Sato, S.3, 4, 6, Author
Kelly, A.3, 4, 7, 8, Author
Rubio, A.1, 3, 4, 7, 9, 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              
5International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              
6Center for Computational Sciences, University of Tsukuba, ou_persistent22              
7The Hamburg Centre for Ultrafast Imaging, University of Hamburg, ou_persistent22              
8Department of Chemistry, Dalhousie University, Halifax, ou_persistent22              
9Center for Computational Quantum Physics (CCQ), Flatiron Institute, ou_persistent22              

Content

show
hide
Free keywords: -
 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.

Details

show
hide
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: -

Event

show

Legal Case

show

Project information

show hide
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 Forschungsge- meinschaft (DFG)-EXC 2056-project ID 390715994, Grupos Consolidados (IT1249-19), and the SFB925 “Light induced dynamics and control of correlated quantum systems”.
Grant ID : -
Funding program : -
Funding organization : -

Source 1

show
hide
Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
 Creator(s):
Affiliations:
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