Stochastic quantum molecular dynamics for finite and extended systems

Abstract

We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion dynamics in open quantum systems. As example applications of the method we consider both finite systems with and without ionic motion, as well as describe its applicability to extended systems in the limit of classical ions. The latter formulation allows the study of important phenomena such as decoherence and energy relaxation in bulk systems and surfaces in the presence of time-dependent fields.

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Cited by in corpus (8)

• Quantum Electrodynamical Density-Functional Theory: Bridging Quantum Optics and Electronic-Structure Theory
• A stochastic approach to open quantum systems
• The Driven Liouville von Neumann Equation in Lindblad Form
• Probing quantum coherence in ultrafast molecular processes: an ab initio approach to open quantum 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
• A State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions