Related papers: Treecode-accelerated Green Iteration for Kohn-Sham…

Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence…

We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…

Allen--Cahn equation with constant and degenerate mobility, and with polynomial and logarithmic energy functionals is discretized using symmetric interior penalty discontinuous Galerkin (SIPG) finite elements in space. We show that the…

While obtaining optimal algorithms for the most important problems in the LOCAL model has been one of the central goals in the area of distributed algorithms since its infancy, tight complexity bounds are elusive for many problems even when…

In this paper, we introduce a framework for segmenting instances of a common object class by multiple active contour evolution over semantic segmentation maps of images obtained through fully convolutional networks. The contour evolution is…

Federated Learning (FL) holds the potential to advance equality in health by enabling diverse institutions to collaboratively train deep learning (DL) models, even with limited data. However, the significant resource requirements of FL…

A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory…

We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…

The evaluation of Fock exchange is often the computationally most expensive part of hybrid functional density functional theory calculations in a systematically improvable, complete basis. In this work, we employ a Tucker tensor based…

We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…

A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…

Individual tree segmentation (ITS) from LiDAR point clouds is fundamental for applications such as forest inventory, carbon monitoring and biodiversity assessment. Traditionally, ITS has been achieved with unsupervised geometry-based…

Isogeometric Analysis (IgA) is a versatile method for the discretization of partial differential equations on complex domains, which arise in various applications of science and engineering. Some complex geometries can be better described…

Power iteration has been generalized to solve many interesting problems in machine learning and statistics. Despite its striking success, theoretical understanding of when and how such an algorithm enjoys good convergence property is…

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…

In this paper, we propose a new coded computing technique called "substitute decoding" for general iterative distributed computation tasks. In the first part of the paper, we use PageRank as a simple example to show that substitute decoding…

It is well known that the self-consistent field (SCF) iteration for solving the Kohn-Sham (KS) equation often fails to converge, yet there is no clear explanation. In this paper, we investigate the SCF iteration from the perspective of…

Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current…

We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…

We discuss techniques for accelerating the self consistent field (SCF) iteration for solving the Kohn-Sham equations. These techniques are all based on constructing approximations to the inverse of the Jacobian associated with a fixed point…