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

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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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Journal of Chemical Theory and Computation, 2021, vol. 17, num.12, p. 7321-7340

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cc by (c) Albareda, Guillermo et al., 2021

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