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938034.pdf (4.17 MB)

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2021-12-14

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cc by (c) Albareda, Guillermo et al., 2021
Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/229823

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

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Recurs relacionat

https://doi.org/10.1021/acs.jctc.1c00772

Resum

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.

Matèries

Estructura molecular, Funcions d'ona

Matèries (anglès)

Molecular structure, Wave functions

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Articles publicats en revistes (Odontoestomatologia)

Citació

ALBAREDA, Guillermo, et al. Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics. Journal of Chemical Theory and Computation. 2021. Vol. 17, num. 12, pags. 7321-7340. ISSN 1549-9618. [consulted: 28 of August of 2026]. Available at: https://hdl.handle.net/2445/229823

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