Related papers: Simple and accurate screening parameters for diele…
Puzzled or surprised by the almost incredible accuracy occasionally claimed in the literature to be achievable for numerical outcomes of QCD sum-rule analyses, we scrutinized the usual procedure employed for the extraction of the parameters…
We report a Monte Carlo simulation study of the properties of highly asymmetric binary hard sphere mixtures. This system is treated within an effective fluid approximation in which the large particles interact through a depletion potential…
This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…
A theoretical approach is proposed to calculate an effective dielectric constant of a matrix disperse system (MDS) of metallic particles (spheres) randomly distributed and embedded in a uniform dielectric medium. Deviations from the…
Kohn-Sham DFT with optimally tuned range-separated hybrid (RSH) functionals provides accurate and nonempirical fundamental gaps for a wide variety of finite-size systems. The standard tuning procedure relies on calculation of total energies…
Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally-tuned range-separated hybrid functionals, focusing on the…
The optical properties of clusters with metallic spherical particles embedded in an insulating matrix are studied. A theoretical approach is proposed for the calculation of the macroscopic dielectric response for a collection of spheres at…
The interaction of charges in dielectric materials is screened by the dielectric constant of the bulk dielectric. In dielectric theories, screening is assigned to the surface charge appearing from preferential orientations of dipoles along…
DBSCAN has been widely used in density-based clustering algorithms. However, with the increasing demand for Multi-density clustering, previous traditional DSBCAN can not have good clustering results on Multi-density datasets. In order to…
The goal of this paper is to investigate the validity of a hybrid embedded/homogenized in-silico approach for modeling perfusion through solid tumors. The rationale behind this novel idea is that only the larger blood vessels have to be…
Vertical stacking of two-dimensional (2D) crystals, such as graphene and hexagonal boron nitride, has recently lead to a new class of materials known as van der Waals heterostructures (vdWHs) with unique and highly tunable electronic…
We show that rate-adaptive multivariate density estimation can be performed using Bayesian methods based on Dirichlet mixtures of normal kernels with a prior distribution on the kernel's covariance matrix parameter. We derive sufficient…
Short pitch deformed helix ferroelectric liquid crystals have numerous applications as active materials in displays, optical telemetry and biomedical devices. In this paper, we derive convenient analytical formulas to calculate the…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
A meta generalized gradient level screened range-separated hybrid functional is developed for solid-state electronic structure theory. Assessment of the present range-separated hybrid functional for solid-state lattice constants and band…
We construct range-separated double-hybrid schemes which combine coupled-cluster or random-phase approximations with a density functional based on a two-parameter Coulomb-attenuating-method-like decomposition of the electron-electron…
We solve exactly the dielectric response of a non-insulating sphere of radius $a$ suspended in symmetric, univalent electrolyte solution, with ideally-polarizable interface but without significant $\zeta$-potential. We then use this…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio molecular dynamics, and high-throughput searches for functional…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…