Related papers: Time-dependent density-functional and reduced dens…
A decade ago Rhie \et (Phys. Rev. Lett. {\bf 90}, 247201 (2003)) reported that when ferromagnetic nickel is subject to an intense ultrashort laser pulse, its exchange splitting is reduced quickly. But to simulate such reduction remains a…
We use time-domain numerical simulations of a two-dimensional (2D) scattering system to study the interaction of a collection of emitters resonantly coupled to an Anderson-localized mode. For a small electric field intensity, we observe the…
We resolve a fundamental issue associated with the conventional Kohn-Sham formulation of real-time time-dependent density functional theory. We show that unphysical multielectron excitations, generated during time propagation of the…
Recent work showed that the exact exchange-correlation potential of time-dependent density functional theory generically displays dynamical step structures. These have a spatially non-local and time-non-local dependence on the density in…
Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
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…
We present a first-principles approach to electronic many-body systems strongly coupled to cavity modes in terms of matter-photon one-body reduced density matrices. The theory is fundamentally non-perturbative and thus captures not only the…
The interplay of nuclear and electronic dynamics characterizes the multi-dimensional electronic spectra of various molecular and solid-state systems. Theoretically, the observable effect of such interplay can be accounted for by response…
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…
An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…
We use the exact strong-interaction limit of the Hohenberg-Kohn energy density functional to approximate the exchange-correlation energy of the restricted Kohn-Sham scheme. Our approximation corresponds to a highly non-local density…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
Superadiabatic dynamical density functional theory (superadiabatic-DDFT), a first-principles approach based on the inhomogeneous two-body correlation functions, is employed to investigate the response of interacting Brownian particles to…
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
The adiabatic approximation is a natural approach for the description of phenomena induced by low frequency laser radiation because the ratio of the laser frequency to the characteristic frequency of an atom or a molecule is a small…
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent…
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…