Related papers: Solvers for Large-Scale Electronic Structure Theor…

Optimal use of computing resources requires extensive coding, tuning and benchmarking. To boost developer productivity in these time consuming tasks, we introduce the Experimental Linear Algebra Performance Studies framework (ELAPS), a…

Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency.…

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…

This paper describes a software package called EVSL (for EigenValues Slicing Library) for solving large sparse real symmetric standard and generalized eigenvalue problems. As its name indicates, the package exploits spectrum slicing, a…

The latency and power consumption of large language models (LLMs) are major constraints when serving them across a wide spectrum of hardware platforms, from mobile edge devices to cloud GPU clusters. Benchmarking is crucial for optimizing…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

In this work, we are interested in solving large linear systems stemming from the Extra-Membrane-Intra (EMI) model, which is employed for simulating excitable tissues at a cellular scale. After setting the related systems of partial…

Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number…

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…

A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…

Approximating invariant subspaces of generalized eigenvalue problems (GEPs) is a fundamental computational problem at the core of machine learning and scientific computing. It is, for example, the root of Principal Component Analysis (PCA)…

We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…

We present a simple but efficient and robust reconstruction algorithm for Fourier ptychographic microscopy, termed error-laxity Fourier ptychographic iterative engine (Elfpie), that is simultaneously robust to (1) noise signal (including…

A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…

The Eclipse Layout Kernel (ELK) is a collection of graph drawing algorithms that supports compound graph layout and ports as explicit anchor points of edges. It is available as open-source library under an EPL license. Since its beginning,…

Engine for Likelihood-Free Inference (ELFI) is a Python software library for performing likelihood-free inference (LFI). ELFI provides a convenient syntax for arranging components in LFI, such as priors, simulators, summaries or distances,…

Large language models (LLMs) are transforming electronic design automation (EDA) by enhancing design stages such as schematic design, simulation, netlist synthesis, and place-and-route. Existing methods primarily focus these optimisations…

This paper proposes localized subspace iteration (LSI) methods to construct generalized finite element basis functions for elliptic problems with multiscale coefficients. The key components of the proposed method consist of the localization…

An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…

The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…