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

We propose a new quantum state reconstruction method that combines ideas from compressed sensing, non-convex optimization, and acceleration methods. The algorithm, called Momentum-Inspired Factored Gradient Descent (\texttt{MiFGD}), extends…

This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…

By returning to the topological basics of fusion target design, Generative Artificial Intelligence (genAI) is used to specify how to initially configure and drive the optimally entangled topological state, and stabilize that topological…

We introduce our new binary tree code for neighbour search and gravitational force calculations in an N-particle system. The tree is built in a "top-down" fashion by "recursive coordinate bisection" where on each tree level we split the…

An accelerated boundary integral method for Stokes flow of a suspension of deformable particles is presented for an arbitrary domain and implemented for the important case of a planar slit geometry. The computational complexity of the…

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…

Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…

We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…

Kohn-Sham Density Functional Theory (KS-DFT) has been traditionally solved by the Self-Consistent Field (SCF) method. Behind the SCF loop is the physics intuition of solving a system of non-interactive single-electron wave functions under…

The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…

The generalized stacking-fault energy (GSFE) is the fundamental but key parameter for the plastic deformation of materials. We perform first-principles calculations by full-potential linearized augmented planewave (FLAPW) method to evaluate…

In this work, we introduce a fast numerical algorithm to solve the time-dependent radiative transport equation (RTE). Our method uses the integral formulation of RTE and applies the treecode algorithm to reduce the computational complexity…

Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…

Randomized numerical linear algebra is proved to bridge theoretical advancements to offer scalable solutions for approximating tensor decomposition. This paper introduces fast randomized algorithms for solving the fixed Tucker-rank problem…

We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…

High-dimensional graphical models are often estimated using regularization that is aimed at reducing the number of edges in a network. In this work, we show how even simpler networks can be produced by aggregating the nodes of the graphical…

We describe a massively parallel implementation of the recently developed discontinuous Galerkin density functional theory (DGDFT) [J. Comput. Phys. 2012, 231, 2140] method, for efficient large-scale Kohn-Sham DFT based electronic structure…

In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as…

We present an efficient and systematically convergent approach to all-electron real-time time-dependent density functional theory (TDDFT) calculations using a mixed basis, termed as enriched finite element (EFE) basis. The EFE basis…

Many 3D generative models rely on variational autoencoders (VAEs) to learn compact shape representations. However, existing methods encode all shapes into a fixed-size token, disregarding the inherent variations in scale and complexity…