Related papers: ELSI: A Unified Software Interface for Kohn-Sham E…
We propose an adaptive planewave method for eigenvalue problems in electronic structure calculations. The method combines a priori convergence rates and accurate a posteriori error estimates into an effective way of updating the energy…
Optimally hybrid numerical solvers were constructed for massively parallel generalized eigenvalue problem (GEP).The strong scaling benchmark was carried out on the K computer and other supercomputers for electronic structure calculation…
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,…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Alignment of Large Language Models (LLMs) typically relies on Reinforcement Learning from Human Feedback (RLHF) with gradient-based optimizers such as Proximal Policy Optimization (PPO) or Group Relative Policy Optimization (GRPO). While…
To address the challenge of performance portability, and facilitate the implementation of electronic structure solvers, we developed the Basic Matrix Library (BML) and Parallel, Rapid O(N) and Graph-based Recursive Electronic Structure…
We propose to expand the territory of density functional theory to strongly correlated electrons by reformulating the Kohn-Sham scheme in the representation of fractionalized particles. We call it the ``KS* scheme.'' Using inhomogeneous…
We develop a technique for generating a set of optimized local basis functions to solve models in the Kohn-Sham density functional theory for both insulating and metallic systems. The optimized local basis functions are obtained by solving…
Locality-driven integration is a pervasive computational pattern in quantum chemistry, arising whenever spatially localized basis functions interact through numerical quadrature or integral screening. The dominant matrix multiplications in…
One of the major issues in the computational mechanics is to take into account the geometrical complexity. To overcome this difficulty and to avoid the expensive mesh generation, geometrically unfitted methods, i.e. the numerical methods…
There are several approximations to the exchange-correlation functional in density-functional theory that accurately predict total energy-related properties of many-electron systems, such as binding energies, bond lengths, and crystal…
Nowadays electrical impedance spectroscopy (EIS) has become an advanced experimental technique with a wide range of applications: from simple passive circuits diagnostics to semiconductor high-end device development and breakthrough…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…
We present ELSA, a practical solution for creating deep networks that can easily be deployed at different levels of sparsity. The core idea is to embed one or more sparse networks within a single dense network as a proper subset of the…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
In this paper, we propose a novel eigenpair-splitting method, inspired by the divide-and-conquer strategy, for solving the generalized eigenvalue problem arising from the Kohn-Sham equation. Unlike the commonly used domain decomposition…
Spatially resolved Electron Energy-Loss Spectroscopy (EELS) conducted in a Scanning Transmission Electron Microscope (STEM) enables the acquisition of hyperspectral images (HSIs). Spectral unmixing (SU) is the process of decomposing each…
In many statistical learning problems, the target functions to be optimized are highly non-convex in various model spaces and thus are difficult to analyze. In this paper, we compute \emph{Energy Landscape Maps} (ELMs) which characterize…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…