Stochastic Quantum Molecular Dynamics

Abstract

An approach to correlated dynamics of quantum nuclei and electrons both in dynamical interaction with external environments is presented. This stochastic quantum molecular dynamics rests on a theorem that establishes a one-to-one correspondence between the total ensemble-averaged current density of interacting nuclei and electrons and a given external vector potential. The theory allows for a first-principles description of phenomena previously inaccessible via standard quantum molecular dynamics such as electronic and nuclear relaxation in photochemistry, dissipative correlated electron-ion dynamics in intense laser fields, nuclear dephasing, etc. As a demonstration of the approach, we discuss the rotational relaxation of 4-(N,N-dimethylamino)benzonitrile in a uniform bath in the limit of classical nuclei.

4 pages, 1 figure

References in corpus (4)

• Stochastic Time-Dependent Current-Density-Functional Theory
• Stochastic time-dependent current-density functional theory: a functional theory of open quantum systems
• Effective single-particle order-N scheme for the dynamics of open non-interacting many-body systems
• Local electron and ionic heating effects on the conductance of nanostructures

Cited by in corpus (16)

• Quantum Electrodynamical Density-Functional Theory: Bridging Quantum Optics and Electronic-Structure Theory
• A stochastic approach to open quantum systems
• Existence, Uniqueness, and Construction of the Density-Potential Mapping in Time-Dependent Density-Functional Theory
• The Driven Liouville von Neumann Equation in Lindblad Form
• Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system
• Time-Dependent Density Functional Theory of Open Quantum Systems in the Linear-Response Regime
• Stochastic quantum molecular dynamics for finite and extended systems
• Measuring excitation-energy transfer with a real-time time-dependent density functional theory approach
• Foundations of stochastic time-dependent current-density functional theory for open quantum systems: Potential pitfalls and rigorous results
• Reduced purities as measures of decoherence in many-electron systems
• Temperature Controlled Open Quantum System Dynamics using Time-dependent Variational Method
• Stochastically bundled dissipators for the quantum master equation
• Simulation-assisted learning of open quantum systems
• Energy flow and thermo-electricity in atomic and molecular junctions
• A State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions
• Including arbitrary geometric correlations into one-dimensional time-dependent Schrödinger equations