Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation

Abstract

We extend the Runge-Gross theorem for a very general class of Markovian and non-Markovian open quantum systems under weak assumptions about the nature of the bath and its coupling to the system. We show that for Kohn-Sham (KS) Time-Dependent Density Functional Theory, it is possible to rigorously include the effects of the environment within a bath functional in the KS potential, thus placing the interactions between the particles of the system and the coupling to the environment on the same footing. A Markovian bath functional inspired by the theory of nonlinear Schrodinger equations is suggested, which can be readily implemented in currently existing real-time codes. Finally, calculations on a helium model system are presented.

5 pages

References in corpus (8)

• Time-dependent density functional theory: Past, present, and future
• Time-dependent density-functional theory for open systems
• Density functional calculations of nanoscale conductance
• Mapping from current densities to vector potentials in time-dependent current-density functional theory
• Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory
• Stochastic Time-Dependent Current-Density-Functional Theory
• Relaxation in time-dependent current-density functional theory
• Semiclassical initial value calculations of collinear helium atom

Cited by in corpus (31)

• Quantum Electrodynamical Density-Functional Theory: Bridging Quantum Optics and Electronic-Structure Theory
• The Density Matrix Renormalization Group in Chemistry and Molecular Physics: Recent Developments and New Challenges
• Time-dependent density functional theory for many-electron systems interacting with cavity photons
• A brief compendium of time-dependent density-functional theory
• Time-dependent density functional theory for quantum transport
• Time-dependent Kohn-Sham approach to quantum electrodynamics
• Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas
• A stochastic approach to open quantum systems
• On the linear response and scattering of an interacting molecule-metal system
• Existence, Uniqueness, and Construction of the Density-Potential Mapping in Time-Dependent Density-Functional Theory
• An introduction to quantum annealing
• Dividing Line between Quantum and Classical Trajectories: Bohmian Time Constant
• Relaxation and dephasing in open quantum systems time-dependent density functional theory: Properties of exact functionals from an exactly-solvable model system
• Positivity in the presence of initial system-environment correlation
• Time-dependent density-functional theory for real-time electronic dynamics on material surfaces
• A Shortcut to Self-Consistent Light-Matter Interaction and Realistic Spectra from First-Principles
• Fragment-based Time-dependent Density-functional Theory
• Noise-assisted quantum transport and computation
• Time-Dependent Density Functional Theory of Open Quantum Systems in the Linear-Response Regime
• Nonlinear Light Absorption in Many-Electron Systems Excited by an Instantaneous Electric Field: A Non-Perturbative Approach
• The effect of cusps in time-dependent quantum mechanics
• 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
• Time-Dependent Gaussian Solution for the Kostin Equation around Classical Trajectories
• Reduced purities as measures of decoherence in many-electron systems
• Dissipation and spontaneous emission in quantum electrodynamical density functional theory based on optimized effective potential: A proof of concept study
• Unraveling open-system quantum dynamics of non-interacting Fermions
• The role of interparticle interaction and environmental coupling in a two-particle open quantum system
• Time-dependent density functional theory for open spin chains
• A Synthesis of Hidden Subgroup Quantum Algorithms and Quantum Chemical Dynamics
• LibppRPA: An Open-Source Library for Particle-Particle Random Phase Approximation