Related papers: Semiclassical Electron Correlation in Density-Matr…
We compare four different types of equations of motion for reduced density matrix of a system of molecular excitons interacting with thermodynamic bath. All four equations are of second order in the linear system-bath interaction…
We investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In contrast to a classical system, the density…
A dynamical generalisation of the nonlocal coherent-potential approximation is derived based upon the functional integral approach to the interacting electron problem. The free energy is proven to be variational with respect to the…
We investigate and exploit consequences of the recent neural metadensity functional theory [Kampa et al., Phys. Rev. Lett. 134, 107301 (2025), 10.1103/PhysRevLett.134.107301] for describing the physics of inhomogeneous fluids. The…
The usual semiclassical approximation for atom-field dynamics consists in substituting the field operators by complex numbers related to the (supposedly large enough) intensity of the field. We show that a semiclassical evolution for…
The memory function formalism is an important tool to evaluate the frequency dependent electronic conductivity. It is previously used within some approximations in the case of electrons interacting with various other degrees of freedom in…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation…
Semiclassical methods are extremely valuable in the study of transport and thermodynamical properties of ballistic microstructures. By expressing the conductance in terms of classical trajectories, we demonstrate that quantum interference…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
Beyond the conventional quantum regression theorem, a general formula for non-Markovian correlation functions of arbitrary system operators both in the time- and frequency-domain is given. We approach the problem by transforming the…
We present a semiclassical approach to n-point spectral correlation functions of quantum systems whose classical dynamics is chaotic, for arbitrary n. The basic ingredients are sets of periodic orbits that have nearly the same action and…
We discuss a $\beta$-dependent family of electronic density scalings of the form $n_\lambda(\R)=\lambda^{3\beta+1}\; n(\lambda^\beta \R)$ in the context of density functional theory. In particular, we consider the following special cases:…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
In order to assess the accuracy of commonly used approximate exchange-correlation density functionals, we present a comparison of accurate exchange and correlation potentials, exchange energy densities and energy components with the…
We study spectral densities for systems on lattices, which, at a phase transition display, power-law spatial correlations. Constructing the spatial correlation matrix we prove that its eigenvalue density shows a power law that can be…
A density-matrix formalism is developed based on the one-particle density-matrix of a single-determinantal reference-state. The v-representable problem does not appear in the proposed method, nor the need to introduce functionals defined by…
We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…
We consider quantum decay and photofragmentation processes in open chaotic systems in the semiclassical limit. We devise a semiclassical approach which allows us to consistently calculate quantum corrections to the classical decay to high…
The semiclassical dynamics of a charged particle moving in a two-component plasma is considered using a corrected Kelbg pseudopotential. We employ the classical Nevanlinna-type theory of frequency moments to determine the velocity and force…