dc.contributor.author | Albareda, Guillermo | |
dc.contributor.author | Lively, Kevin | |
dc.contributor.author | Sato, Shunsuke A. | |
dc.contributor.author | Kelly, Aaron | |
dc.contributor.author | Rubio Secades, Angel | |
dc.date.accessioned | 2022-01-07T11:07:29Z | |
dc.date.available | 2022-01-07T11:07:29Z | |
dc.date.issued | 2021-11-09 | |
dc.identifier.citation | Journal of chemical theory and computation 17(12) : 7321-7340 (2021) | es_ES |
dc.identifier.issn | 1549-9626 | |
dc.identifier.uri | http://hdl.handle.net/10810/54836 | |
dc.description.abstract | [EN] 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. | es_ES |
dc.description.sponsorship | 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. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/H2020/694097 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICINN/PID2019-109518GB-I00 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/CTQ2017-87773-P | es_ES |
dc.relation | info:eu-repo/grantAgreement/MICIU/MDM-2017-0767 | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | wave functions | es_ES |
dc.subject | molecular structure | es_ES |
dc.subject | mathematical methods | es_ES |
dc.subject | hamiltonians | es_ES |
dc.subject | kinetics | es_ES |
dc.title | Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | © 2021 The Authors. Attribution 4.0 International (CC BY 4.0). | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://pubs.acs.org/doi/10.1021/acs.jctc.1c00772 | es_ES |
dc.identifier.doi | 10.1021/acs.jctc.1c00772 | |
dc.contributor.funder | European Commission | |
dc.departamentoes | Polímeros y Materiales Avanzados: Física, Química y Tecnología | es_ES |
dc.departamentoeu | Polimero eta Material Aurreratuak: Fisika, Kimika eta Teknologia | es_ES |