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A linear open quantum system consisting of a harmonic oscillator linearly coupled to an infinite set of independent harmonic oscillators is considered; these oscillators have a general spectral density function and are initially in a…
Time-dependent density-functional theory (TDDFT) is widely used to describe electronic excitations in complex finite systems with large numbers of atoms, such as biomolecules and nanocrystals. The first part of this paper will give a simple…
The DFN (Doyle-Fuller-Newman) model is well know for being accurate and computationally expensive. In situations where temperature gradients are important (eg fast charging) it is desirable to couple the temperature dynamics within a…
Understanding system-bath correlations in open quantum systems is essential for various quantum information and technology applications. Derivations of most master equations (MEs) for the dynamics of open systems require approximations that…
Obtaining the total wavefunction evolution of interacting quantum systems provides access to important properties, such as entanglement, shedding light on fundamental aspects, e.g. quantum energetics and thermodynamics, and guiding towards…
We introduce a new implementation of time-dependent density-functional theory which allows the \emph{entire} spectrum of a molecule or extended system to be computed with a numerical effort comparable to that of a \emph{single} standard…
We examine the dynamics of subsystems of bipartite and tripartite quantum systems with nonlinear Hamiltonians. We consider two models which capture the generic features of open quantum systems: a three-level atom interacting with a…
The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
The article presents results of discrete thermodynamics (DTD) basic application to electrochemical systems. Consistent treatment of the electrochemical system as comprising two interacting subsystems - the chemical and the electrical…
Time-Dependent Density Functional Theory (TDDFT) has recently been extended to describe many-body open quantum systems (OQS) evolving under non-unitary dynamics according to a quantum master equation. In the master equation approach,…
With the appropriate choice of parameters and sufficient cooling, charged particles in a circular accelerator are believed to undergo a transition to a highly-ordered crystalline state. The simplest possible crystalline configuration is a…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
An equation of motion for open quantum systems incorporating memory effects and initial correlations with the environment is presented in terms of an effective Liouville operator that solely acts on states of the system. The environment can…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
The dynamics of open quantum systems is formulated in a minimally extended state space comprising the degrees of freedom of a system of interest and a finite set of non-unitary, pure-state reservoir modes. This formal structure, derived…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…