Related papers: Relation between the density-matrix theory and the…
We examine ground state correlations for repulsive, quasi one-dimensional bosons in a harmonic trap. In particular, we focus on the few particle limit N=2,3,4,..., where exact numerical solutions of the many particle Schroedinger equation…
The short time behavior of a disturbed system is influenced by off-shell motion and best characterized by the reduced density matrix possessing high energetic tails. We present analytically the formation of correlations due to collisions in…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
We discuss the multispecies time-dependent restricted-active-space self-consistent-field theory, an \textit{ab initio} wavefunction-based theory for mixtures of ultracold atomic and molecular gases. We present the general theory, based on…
The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
Dynamical electronic- and vibrational-structure theories have received a growing interest in the last years due to their ability to simulate spectra recorded with ultrafast experimental techniques. The exact time evolution of a molecular…
The Kohn-Sham approach to time-dependent density-functional theory (TDDFT) can be formulated, in principle exactly, by invoking the force-balance equation for the density, which leads to an explicit expression for the exchange-correlation…
In these notes I explain how to describe one-dimensional quantum systems that are simultaneously near to, but not exactly at, a critical point, and in a far-from-equilibrium steady state. This description uses a density matrix on scattering…
An explicit expression for the quadratic density-response function of a many-electron system is obtained in the framework of the time-dependent density-functional theory, in terms of the linear and quadratic density-response functions of…
We present the results of a detailed study of energy correlations at steady state for a 1-D model of coupled energy and matter transport. Our aim is to discover -- via theoretical arguments, conjectures, and numerical simulations -- how…
We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
This work addresses the problem of relaxation of open systems to quasi-equilibrium states. Time-dependent density matrix of two arbitrary coupled quantum oscillators of arbitrary properties interacting with separate reservoirs is derived…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
Electronic response properties of high-energy density (HED) systems influence planetary structure, drive evolution of fusion targets, and underpin diagnostics in laboratory astrophysics. Real-time time-dependent density functional theory…
Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…
The dynamics of strongly interacting trapped dilute Fermi gases (dilute in the sense that the range of interatomic potential is small compared with inter-particle spacing) is investigated in a single-equation approach to the time-dependent…
In principle, we should not need the time-dependent extension of density-functional theory (TDDFT) for excitations, and in particular not for Molecular Dynamics (MD) studies: the theorem by Hohenberg and Kohn teaches us that for any…
A time-dependent current-density-functional theory for many-particle systems in interaction with arbitrary external baths is developed. We prove that, given the initial quantum state $|\Psi_0>$ and the particle-bath interaction operator,…