Related papers: Insights From Exact Exchange-Correlation Kernels
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
Studies of cold atom collisions and few-body interactions often require the energy dependence of the scattering phase shift, which is usually expressed in terms of an effective-range expansion. We use accurate coupled-channel calculations…
Background: A recent coupled reaction channel (CRC) study shows that the enhanced oscillation of the elastic $^{16}$O+$^{12}$C cross section at backward angles is due mainly to the elastic $\alpha$ transfer or the core exchange. Such a…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
Small-wavevector excitations in Coulomb-interacting systems can be decomposed into the high-energy collective longitudinal plasmon and the low-energy single-electron excitations. At the critical wavevector and corresponding frequency where…
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…
Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…
Fluorescence Correlation Spectroscopy (FCS) yields measurement parameters (number of molecules, diffusion time) that characterize the concentration and kinetics of fluorescent molecules within a supposedly known observation volume. Absolute…
A simple approximate expression in real and reciprocal spaces is given for the static exchange-correlation kernel of a uniform electron gas interacting with the long-range part only of the Coulomb interaction. This expression interpolates…
Heuristic arguments are presented to show that the basic quantity of density functional theory - exact universal exchange-correlation potential should have fractal structure.
Dependence of transition frequencies on the fine structure constant $\alpha=e^2/\hbar c$ is calculated for several many-electron systems which are used or planned to be used in the laboratory search for the time variation of the fine…
The study of warm dense matter, widely existing in nature and laboratories, is challenging due to the interplay of quantum and classical fluctuations. We develop a variational diagrammatic Monte Carlo method and determine the…
We present the first numerically exact implementation of full-coupling Feshbach theory for deriving effective optical potentials in nuclear reactions, overcoming long-standing computational barriers that previously necessitated…
We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
We calculate the optical spectra of silicon and germanium in the adiabatic time-dependent density functional formalism, making use of kinetic energy density-dependent (meta-GGA) exchange-correlation functionals. We find excellent agreement…
Over the past few years it has been pointed out that direct inversion of accurate but approximate ground state densities leads to Kohn-Sham exchange-correlation (xc) potentials that can differ significantly from the exact xc potential of a…
Following a recent work [E. Fromager, J. Phys. Chem. A 2025, 129, 4, 1143-1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive in this paper the ensuing static linear response theory, thus…