相关论文: Partly occupied Wannier functions: Construction an…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…

We study the problem of recovering an unknown compactly-supported multivariate function from samples of its Fourier transform that are acquired nonuniformly, i.e. not necessarily on a uniform Cartesian grid. Reconstruction problems of this…

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis…

We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…

We investigate the electronic structures of the alloyed Bi$_{1-x}$Sb$_x$ compounds based on first-principle calculations including spin-orbit coupling (SOC), and calculate the surface states of semi-infinite systems using maximally…

Gutzwiller projection allows a construction of an assortment of variational wave functions for strongly correlated systems. For quantum spin S=1/2 models, Gutzwiller-projected wave functions have resonating-valence-bond structure and may…

This paper presents an approach to constructing microstructural enrichment functions to local fields in non-periodic heterogeneous materials with applications in Partition of Unity and Hybrid Finite Element schemes. It is based on a concept…

Modeling non-stationary processes, where statistical properties vary across the input domain, is a critical challenge in machine learning; yet most scalable methods rely on a simplifying assumption of stationarity. This forces a difficult…

The aim of this paper is to get the boundedness of rough sublinear operators generated by fractional integral operators on vanishing generalized weighted Morrey spaces under generic size conditions which are satisfied by most of the…

We present an innovative cluster-based method employing linear combinations of diverse cluster mean-field (cMF) states, and apply it to describe the ground state of strongly-correlated spin systems. In cluster mean-field theory, the ground…

We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…

The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to utilize Wannier functions. In the present paper we continue the development of widely-spread DFT+U method onto Wannier function…

This paper proposes a novel localized Fourier extension method for approximating non-periodic functions via domain segmentation. By partitioning the computational domain into subregions with uniform discretization scales, the method…

This paper introduces factored conditional filters, new filtering algorithms for simultaneously tracking states and estimating parameters in high-dimensional state spaces. The conditional nature of the algorithms is used to estimate…

We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…

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…

The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…

Recently there is a surge of interests in the so-called topologically protected corner states in 2D and 3D systems. Such systems are considered as high order topological insulators. Wannier centers are used as topological invariants to…

We provide a new variational definition for the spread of an orbital under periodic boundary conditions (PBCs) that is continuous with respect to the gauge, consistent in the thermodynamic limit, well-suited to diffuse orbitals, and…