Related papers: Robust Pipek-Mezey Orbital Localization in Periodi…
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
The \emph{semiclassical Wigner treatment} of Brown and Heller [J. Chem. Phys. 75, 186 (1981)] is applied to triatomic direct photodissociations with the aim of accurately predicting final state distributions at relatively low computational…
A reexamination of period finding algorithms is prompted by new large area astronomical sky surveys that can identify billions of individual sources having a thousand or more observations per source. This large increase in data necessitates…
In mesh simplification, common requirements like accuracy, triangle quality, and feature alignment are often considered as a trade-off. Existing algorithms concentrate on just one or a few specific aspects of these requirements. For…
We propose a new discrete FFT-based method for computational homogenization of micromechanics on a regular grid that is simple, fast and robust. The discretization scheme is based on a tetrahedral stencil that displays three crucial…
This paper considers a numerical solution of a linear elasticity problem, namely the Cauchy-Navier equation, using a strong form method based on a local Weighted Least Squares (WLS) approximation. The main advantage of the employed…
In this paper we consider a class of robust multilevel precontioners for the Helmholtz equation with high wave number. The key idea in this work is to use the continuous interior penalty finite element methods (CIP-FEM) studied in…
Since the seminal work of Idelsohn, O\~nate and Del-Pin (2004), the Particle Finite Element Method (PFEM) has relied on a Delaunay triangulation and the Alpha--Shape (AS) algorithm in the remeshing process. This approach guarantees a good…
The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr,…
Koopmans spectral functionals aim to describe simultaneously ground state properties and charged excitations of atoms, molecules, nanostructures and periodic crystals. This is achieved by augmenting standard density functionals with simple…
We report results from a fast, efficient, and first-principles full-potential N$^{th}$-order muffin-tin orbital (FP-NMTO) method combined with van Leeuwen-Baerends correction to local density exchange-correlation potential. We show that…
Phase retrieval(PR) problem is a kind of ill-condition inverse problem which is arising in various of applications. Based on the Wirtinger flow(WF) method, a reweighted Wirtinger flow(RWF) method is proposed to deal with PR problem. RWF…
This paper presents a novel stabilized mixed material point method (MPM) designed for the unified modeling of free-surface and seepage flow. The unified formulation integrates the Navier-Stokes equation with the Darcy-Brinkman-Forchheimer…
High-order partial differential equations (PDEs) require derivative regularity that standard $C^0$ finite element infrastructures do not directly provide on unstructured meshes. We propose a mesh-intrinsic generalized finite element method…
Partial differential equations (PDEs) on surfaces appear in many applications throughout the natural and applied sciences. The classical closest point method (Ruuth and Merriman, J. Comput. Phys. 227(3):1943-1961, [2008]) is an embedding…
A new numerical method is proposed for a 1-D inverse medium scattering problem with multi-frequency data. This method is based on the construction of a weighted cost functional. The weight is a Carleman Weight Function (CWF). In other…
This paper develops a consistent particle method for capturing the highly non-linear behavior of violent free-surface flows, based on an Enhanced Weakly Compressible Moving Particle Semi-implicit (EWC-MPS) method. It pays special attention…
Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly…
We propose a numerical method using the discrete variable representation (DVR) for constructing real-valued Wannier functions localized in a unit cell for both symmetric and asymmetric periodic potentials. We apply these results to finding…