Correlated Electron-Nuclear Dynamics with Conditional Wave Functions

Abstract

The molecular Schrödinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear) trajectories. This scheme is exact and does not rely on the tracing-out of degrees of freedom. Hence, the use of trajectory-based statistical techniques can be exploited to circumvent the calculation of the computationally demanding Born-Oppenheimer potential-energy surfaces and non-adiabatic coupling elements. The concept of potential-energy surface is restored by establishing a formal connection with the exact factorization of the full wave function. This connection is used to gain insight from a simplified form of the exact propagation scheme.

References in corpus (1)

• Applied Bohmian Mechanics

Cited by in corpus (14)

• Atoms and Molecules in Cavities: From Weak to Strong Coupling in QED Chemistry
• Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems
• Applied Bohmian Mechanics
• An Exact Factorization Perspective on Quantum Interferences in Nonadiabatic Dynamics
• Ultrafast dynamics of photoinduced charge separation
• Bohmian mechanics in the exact factorization of electron-nuclear wavefunction
• Scaling of neural-network quantum states for time evolution
• Non-adiabatic quantum dynamics without potential energy surfaces based on second-quantized electrons: application within the framework of the MCTDH method
• Simulating Vibronic Spectra without Born-Oppenheimer Surfaces
• Entangled Quantum Dynamics of Many-Body Systems using Bohmian Trajectories
• Universal Steps in Quantum Dynamics with Time-Dependent Potential-Energy Surfaces: Beyond the Born-Oppenheimer Picture
• First-principles modelling for time-resolved ARPES under different pump-probe conditions
• Nonadiabatic \textit{ab initio} Quantum Dynamics without Potential Energy Surfaces
• Stochastic Schrödinger equations and conditional states: a general Non-Markovian quantum electron transport simulator for THz electronics