Related papers: Self-consistent implementation of locally scaled s…
We present systematic calculations of energy levels of the $1s^22l$ and $1s2l2l'$ states of ions along the lithium isoelectronic sequence from carbon till chlorine. The calculations are performed by using the…
Hybrid density functionals show great promise for chemically-accurate first principles calculations, but their high computational cost limits their application in non-trivial studies, such as exploration of reaction pathways of adsorbents…
Background: Nuclear self-consistent mean-field approaches are rooted in the density functional theory and, through the spontaneous symmetry breaking mechanism, allow for including important correlations, while keeping the simplicity of the…
In a recent article, we showed how the properties of the density-density correlation function and its integral, the local structure factor, in the fluid interfacial region, in systems with short-ranged forces, can be understood…
A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…
Self interacting dark matter (SIDM) provides us with a consistent solution to certain astrophysical observations in conflict with collision-less cold DM paradigm. In this work we estimate the shear viscosity $(\eta)$ and bulk viscosity…
Questing for learned lossy image coding (LIC) with superior compression performance and computation throughput is challenging. The vital factor behind it is how to intelligently explore Adaptive Neighborhood Information Aggregation (ANIA)…
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within Density Functional Theory (DFT), with particular emphasis on linear-scaling (LS)…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
We propose to enhance the performance of localized plasmon structured illumination microscopy (LP-SIM) via intensity correlations. LP-SIM uses sub-wavelength illumination patterns to encode high spatial frequency information. It can enhance…
We comment on article by Yi Zhang , Hanna Terletska, Ka-Ming Tam, Yang Wang, Markus Eisenbach, Liviu Chioncel, and Mark Jarrell [Phys. Rev. B {\bf 100}, 054205 (2019)]\cite{Zhang} in which to study substitution disordered systems, they…
We report on a methodology for the treatment of the Coulomb energy and potential in Kohn-Sham density functional theory that is free from self-interaction effects. Specifically, we determine the Coulomb potential given as the functional…
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory method capable of giving essentially exact energies for…
In order to aid in luminosity maximization at the interaction point (IP), the collision location $s_{IP}$ must be equivalent to the location of the minimum value of the beta function $s^*$. Accurate optics measurements and $s^*$ movements…
Intrinsic alignment (IA) of galaxies is a challenging source of contamination in the Cosmic shear (GG) signals. The galaxy intrinsic ellipticity-gravitational shear (IG) correlation is generally the most dominant component of such…
We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these…
The total energies and the spin states for atoms and their first ions with Z = 1-86 are calculated within the the local spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) to the exchange-correlation (xc)…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…