Related papers: Accurate Adiabatic Connection Curve Beyond the Phy…
Exact pieces of information on the adiabatic connection integrand $W_{\lambda}[\rho]$, which allows to evaluate the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong…
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scattering in a model one-dimensional system. These structures are…
Inspired by the work of Kamenev and Kohn, we present a general discussion of the two-terminal dc conductance of molecular devices within the framework of Time Dependent Current-Density Functional Theory. We derive a formally exact…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
Computing dynamical response functions in interacting lattice models is a long standing challenge in condensed matter physics. In view of recent results, the dc resistivity $\rho_\mathrm{dc}$ in the weak coupling regime of the Hubbard model…
Within the effective mass approximation an adiabatic description of spheroidal and dumbbell quantum dot models in the regime of strong dimensional quantization is presented using the expansion of the wave function in appropriate sets of…
In the current density functional theory of linear and nonlinear time-dependent phenomena, the treatment of exchange and correlation beyond the level of the adiabatic local density approximation is shown to lead to the appearance of…
We calculate the time-dependent non-linear transport current through an interacting quantum dot in the single-electron tunneling regime (SET). We show that an additional dc current is generated by the electron-electron interaction by…
We study the role of non-adiabatic Holstein electron-phonon coupling on the neutral-ionic phase transition of charge transfer crystals which can be tuned from continuous to discontinuous, using exact numerical diagonalization. The variation…
The short- and intermediate-distance behaviour of the hybrid adiabatic potentials is calculated in the framework of the QCD string model. The calculations are performed with the inclusion of Coulomb force. Spin-dependent force and the…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
A field dependent $su(2)$ gauge transformation connects between the adiabatic and diabatic pictures in the (Landau-Zener-Stueckelberg) potential curve crossing problem. It is pointed out that weak and strong potential curve crossing…
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…
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…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
We study in detail the first three leading terms of the large coupling-strength limit of the adiabatic connection that has as weak-interaction expansion the M{\o}ller-Plesset perturbation theory. We first focus on the H atom, both in the…