Related papers: Density-Matrix Propagation Driven by Semiclassical…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
We present a new approach to treat correlations in nonequilibrium quantum many-particle system. The method is based on ideas of configuration interaction theory of exact nonperturbative ground state electronic structure calculations. We use…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
Semiclassical electrodynamics is an appealing approach for studying light-matter interactions, especially for realistic molecular systems. However, there is no unique semiclassical scheme. On the one hand, intermolecular interactions can be…
Recently, a microscopically motivated nuclear energy density functional was derived by applying the density matrix expansion to the Hartree-Fock (HF) energy obtained from long-range chiral effective field theory two- and three-nucleon…
We show that electron interaction with the crystal lattice imposes stringent symmetry constrains on the orbital moment propagation. We present examples that elucidate the underlying mechanisms and reveal an additional effect of ultrafast…
Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…
The interplay between electron-electron correlations and disorder has been a central theme of condensed matter physics over the last several decades, with particular interest in the possibility that interactions might cause delocalization…
We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms…
This paper is concerned with the well-posedness analysis of the Hartree-Fock system modeling the time evolution of a quantum system comprised of fermions. We consider quantum states with finite mass and finite kinetic energy, and the…
Density functional theory can be extended to excited states by means of a unified variational approach for passive state ensembles. This extension overcomes the restriction of the typical density functional approach to ground states, and…
The combined influence of disorder and interactions on the transport properties of electrons in one dimension is investigated. The numerical simulations are carried out by means of the Hartree-Fock-based diagonalization (HFD), a very…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
Two particles, initially in a product state, become entangled when they come together and start to interact. Using semiclassical methods, we calculate the time evolution of the corresponding reduced density matrix $\rho_1$, obtained by…
We study the relaxation of a non-equilibrium carrier distribution under the influence of the electron-electron interaction in the presence of disorder. Based on the Anderson model, our Hamiltonian is composed from a single particle part…
In this manuscript we present a theoretical framework and its numerical implementation to simulate the out-of-equilibrium electron dynamics induced by the interaction of ultrashort laser pulses in condensed-matter systems. Our approach is…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-correlation density functional. These double-hybrid…
We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which permits to rigorously combine a short-range density…