Conditional wavefunction theory: a unified treatment of molecular structure and nonadiabatic dynamics

• URL: http://arxiv.org/abs/2107.01094v2
• Date: Wed, 21 Jul 2021 09:46:45 GMT
• Title: Conditional wavefunction theory: a unified treatment of molecular structure and nonadiabatic dynamics
• Authors: Guillermo Albareda, Kevin Lively, Shunsuke A. Sato, Aaron Kelly, Angel Rubio
• Abstract summary: We formulate a variational wavefunction ansatz based on a set of conditional wavefunction slices. We address paradigmatic nonequilibrium processes including strong-field molecular ionization, laser driven proton transfer, and Berry phase effects induced by a conical intersection.
• Score: 0.0
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: We demonstrate that a conditional wavefunction 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 wavefunction formally recasts the full interacting wavefunction of a closed system as a set of lower dimensional (conditional) coupled `slices'. We formulate a variational wavefunction ansatz based on a set of conditional wavefunction 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 wavefunctions, and address paradigmatic nonequilibrium processes including strong-field molecular ionization, laser driven proton transfer, and Berry phase effects induced by a conical intersection. This work paves the road for the application of conditional wavefunction theory in equilibrium and out of equilibrium ab-initio molecular simulations of finite and extended systems.

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