Related papers: Flexibility of the quasi-non-uniform exchange-corr…
Shear and bulk viscosities of deconfined gluonic matter are investigated within an effective kinetic theory by describing the strongly interacting medium phenomenologically in terms of quasiparticle excitations with medium-dependent…
It has been recently realized that strong interactions in topological Bloch bands give rise to the appearance of novel states of matter. Here we study connections between these systems -- fractional Chern insulators and the fractional…
We study the electronic properties (density of states, conductivity and thermopower) of some nearly--free--electron systems: the liquid alkali metals and two liquid alloys, Li-Na and Na-K. The study has been performed within the…
The asymptotics of the Kohn-Sham (KS) exact exchange potential $V_x(z)$ of a jelliumlike semi-infinite metal is investigated, in the framework of the optimized-effective-potential formalism of density-functional theory. Our numerical…
This work reports a theoretical study of the x-ray absorption near-edge structure spectra at both the Cu and the Mn K-edge in several Cu$_2$MnM (M= Al, Sn and In) Heusler alloys. Our results show that {\it ab-initio} single-channel…
We propose a variational calculation scheme utilizing the superposition of the angular-momentum, parity, number projected quasiparticle vacua, that is especially suitable for applying to medium-heavy nuclei in shell-model calculations. We…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…
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…
We propose a nonequilibrium variational polaron transformation, based on an ansatz for nonequilibrium steady state (NESS) with an effective temperature, to study quantum heat transport at the nanoscale. By combining the variational polaron…
The transport properties of the strongly-coupled quark-gluon plasma created in ultra-relativistic heavy-ion collisions are extracted by Bayesian parameter estimate methods with the latest collision beam energy data from LHC. This Bayesian…
We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizs\"{a}cker (vW) functional in regions dominated by one orbital. This…
The derivative discontinuity of the exchange-correlation functional of density-functional theory is cast as the difference of two types of electron affinities. We show that standard Kohn-Sham calculations can be used to calculate both…
We employ a recently developed quantization scheme for quasinormal modes (QNMs) to study a nonperturbative open cavity-QED system consisting of a hybrid metal-dielectric resonator coupled to a quantum emitter. This hybrid cavity system…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
Starting from many quark interactions, we construct a nonlinear sigma-omega model at finite temperature and density. The mesons are introduced as auxiliary fields. Effective quark-meson couplings are strongly related to effective meson…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the no-pair approximation. We show how to improve the short-range…