Related papers: Robust Pipek-Mezey Orbital Localization in Periodi…

The approximation properties of the finite element method can often be substantially improved by choosing smooth high-order basis functions. It is extremely difficult to devise such basis functions for partitions consisting of arbitrarily…

We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…

This work proposes a mixed learning-based and optimization-based approach to the weighted-sum-rates beamforming problem in a multiple-input multiple-output (MIMO) wireless network. The conventional methods, i.e., the fractional programming…

We present a stable and convergent mixed finite element method (MFEM) for the linear regularized 13-moment (R13) equations in rarefied gas dynamics. Unlike existing methods that require stabilization via penalty terms, our scheme achieves…

The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…

Available laser technology is opening the possibility of testing QED experimentally in the so-called strong-field regime. This calls for developing theoretical tools to investigate strong-field QED processes in electromagnetic fields of…

In this work, we use Wannier functions to analyze topological phase transitions in one dimensional photonic crystals. We first review the construction of exponentially localized Wannier functions in one dimension, and show how to…

The weakly compressible smoothed particle hydrodynamics (WCSPH) method has been employed to simulate various physical phenomena involving fluids and solids. Various methods have been proposed to implement the solid wall, inlet/outlet, and…

The Position Based Fluids (PBF) method is a state-of-the-art approach for fluid simulations in the context of real-time applications like games. It uses an iterative solver concept that tries to maintain a constant fluid density…

An improved method for the description of hierarchical complex systems by means of a Fokker-Planck equation is presented. In particular the limited-memory Broyden-Fletcher-Goldfarb-Shanno algorithm for constraint problems (L-BFGS-B) is used…

The nontrivial evolution of Wannier functions (WF) for the occupied bands is a good starting point to understand topological insulator. By modifying the definition of WFs from the eigenstates of the projected position operator to those of…

The present article introduces, mathematically analyzes, and numerically validates a new weak Galerkin (WG) mixed-FEM based on Banach spaces for the stationary Navier--Stokes equation in pseudostress-velocity formulation. More precisely, a…

Three kinds of Fragile Points Methods based on Petrov-Galerkin weak-forms (PG-FPMs) are proposed for analyzing heat conduction problems in nonhomogeneous anisotropic media. This is a follow-up of the previous study on the original FPM based…

We present a short review on the properties of heavy and light mesons' light-cone wavefunctions (LCWFs), and their distribution amplitudes (DAs). The B meson LCWFs can be treated by taking the heavy quark limit ($m_b\to\infty$) and by using…

We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…

The prediction of chemical properties using Machine Learning (ML) techniques calls for a set of appropriate descriptors that accurately describe atomic and, on a larger scale, molecular environments. A mapping of conformational information…

We investigate the electronic structure of SrMnO$_3$ with Density Functional Theory (DFT) plus Dynamical Mean-Field Theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier…

Markov decision processes (MDPs) are known to be sensitive to parameter specification. Distributionally robust MDPs alleviate this issue by allowing for \emph{ambiguity sets} which give a set of possible distributions over parameter sets.…

This paper develops a weak Galerkin (WG) finite element method of arbitrary order for the steady incompressible Magnetohydrodynamics equations. The WG scheme uses piecewise polynomials of degrees $k(k\geq 1),k,k-1$, and $k-1$ respectively…

Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…