Related papers: Time-Dependent Density Functional Theory for Open …

We discuss the stochastic thermodynamics of systems that are described by a time-dependent density field, for example simple liquids and colloidal suspensions. For a time-dependent change of external parameters, we show that the Jarzynski…

We investigate dynamics of a small quantum system open to a bath with thermostat. We introduce another bath, called super bath, weakly coupled with the bath to provide it with thermostat, which has either the Lindblad or Redfield type. We…

It is shown that the exchange-correlation part of the action functional $A_{xc}[\rho (\vec r,t)]$ in time-dependent density functional theory , where $\rho (\vec r,t)$ is the time-dependent density, is invariant under the transformation to…

Employing a recently developed approach to dynamically emergent quantum thermodynamics, we revisit the thermodynamic behavior of the quantum Otto cycle with a focus on memory effects and strong system-bath couplings. Our investigation is…

This paper derives and analyzes exact, nonlocal Langevin equations appropriate in a cosmological setting to describe the interaction of some collective degree of freedom with a surrounding ``environment.'' Formally, these equations are much…

A new approach to the theory and simulation of the non-Markovian dynamics of open quantum systems is presented. It is based on identification of a parameter which is uniformly small on wide time intervals: the occupation of the virtual…

In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functional theory (DFT). The equivalence between either a local or global minimizer of the KS total energy minimization problem and the solution to…

Assuming time-scale separation, a simple and unified theory of thermodynamics and stochastic thermodynamics is constructed for small classical systems strongly interacting with its environment in a controllable fashion. The total…

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions…

We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…

We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…

We introduce a response theory for open quantum systems within nonequilibrium steady-states subject to a Hamiltonian perturbation. Working in the weak system-bath coupling regime, our results are derived within the…

Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…

Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, van Leeuwen's theorem [Phys. Rev. Lett. 82, 3863 (1999)]…

A new method is proposed for constructing energy density functionals, which include a nonlocal dependence on the density gradients. This method is used to construct functionals for kinetic energy, which is a nonlocal generalization of the…

We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…

In a recent letter [Europhys. Lett. 95, 13001 (2011)] the question of whether the density of a time-dependent quantum system determines its external potential was reformulated as a fixed point problem. This idea was used to generalize the…

We study light-mediated interactions between spatially separated molecules using real-time quantum electrodynamical time-dependent density functional theory based on the Pauli-Fierz Hamiltonian. An ultrashort delta-kick excitation…

The evolution of the joint system (JS) - ``quantum system (QS)+thermal bath (TB)" is considered in the framework of a complex probabilistic processes that satisfies the stochastic differential equation of the Langevin-Schr\"{o}dinger type.…

Using the system-bath model Hamiltonian this thesis covers the equilibrium and out of equilibrium properties of quantum open systems. Topics included are the calculation of thermodynamical quantities of open systems, derivation of quantum…