相关论文: Special quasirandom structure in heterovalent ioni…

Based on irreducible representations (or symmetry eigenvalues) and compatibility relations, a material can be predicted to be a topological/trivial insulator [satisfying compatibility relations] or a topological semimetal [violating…

In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…

We present the results of numerical studies for selected materials with strongly correlated electrons using a combination of the local-density approximation and dynamical mean-field theory (DMFT). For the solution of the DMFT equations a…

Many materials crystallize in structure types that feature a square-net of atoms. While these compounds can exhibit many different properties, some members of this family are topological materials. Within the square-net-based topological…

Random matrix theory is a powerful way to describe universal correlations of eigenvalues of complex systems. It also may serve as a schematic model for disorder in quantum systems. In this review, we discuss both types of applications of…

A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge q_i on each atom in an ordered or random alloy depends linearly on the number N_i^(1) of unlike neighbors in its first…

Using separate universe simulations, we accurately quantify super-sample covariance (SSC), the typically dominant sampling error for matter power spectrum estimators in a finite volume, which arises from the presence of super survey modes.…

Quasinormal modes describe the ringdown of compact objects deformed by small perturbations. In generic theories of gravity that extend General Relativity, the linearized dynamics of these perturbations is described by a system of coupled…

We apply density functional theory, in the local density approximation, to a quasi-one-dimensional electron gas in order to quantify the effect of Coulomb and correlation effects in modulating, and therefore patterning, the charge density…

Modifications to the quasiparticle self-consistent GW (QSGW) method needed to correctly describe metal/vacuum interfaces and other systems having extended regions with small electron density are identified and implemented. The method's…

This article revisits Ward identities for disordered interacting normal metals and superconductors. It offers a simple derivation based on gauge invariance and recasts the identities in a new form that allows easy analysis of the…

Quasicrystals are characterized by atomic arrangements possessing long-range order without periodicity. Van der Waals (vdW) bilayers provide a unique opportunity to controllably vary atomic alignment between two layers from a periodic…

We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite…

We update our determinations of $f_{D^+}$, $f_{D_s}$, $f_K$, and quark mass ratios from simulations with four flavors of HISQ dynamical quarks. The availability of ensembles with light quarks near their physical mass means that we can…

We present extensive new direct path-integral Monte Carlo results for electrons in quantum dots in two and three dimensions. This allows us to investigate the nonclassical rotational inertia (NCRI) of the system, and we find an abnormal…

The symmetry energy of nuclear matter is a fundamental ingredient in the investigation of exotic nuclei, heavy-ion collisions and astrophysical phenomena. A recently developed quantum statistical (QS) approach that takes the formation of…

We have used the locally self-consistent Green's function (LSGF) method in supercell calculations to establish the distribution of the net charges assigned to the atomic spheres of the alloy components in metallic alloys with different…

ScaleLat (Scale Lattice) is a computer program written in C for performing the atomic structure analysis of multi-phase system or high entropy alloys (HEAs). The program implements an atomic cluster extraction algorithm to obtain all…

Computing atomic-scale properties of chemically disordered materials requires an efficient exploration of their vast configuration space. Traditional approaches such as Monte Carlo or Special Quasirandom Structures either entail sampling an…

In this work, we study the resonant tunneling (RT) of electrons and H atoms in double-barrier (DB) systems. Our numerical calculations directly verify the correspondence between the resonant tunneling energies and the energy levels of…