Related papers: Eliminating Delocalization Error through Localized…

We report an update and enhancement of the ACONFL (conformer energies of large alkanes [Ehlert, S.; Grimme, S.; Hansen, A. J. Phys. Chem. A 2022, 126, 3521-3535]) dataset. For the ACONF12 (n-dodecane) subset, we report basis set limit…

An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by…

Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size effects due to the snapshot--dependence…

A discrete-time linear dynamical system (LDS) is given by an update matrix $M \in \mathbb{R}^{d\times d}$, and has the trajectories $\langle s, Ms, M^2s, \ldots \rangle$ for $s \in \mathbb{R}^d$. Reachability-type decision problems of…

Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…

The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

Particle filters are computational techniques for estimating the state of dynamical systems by integrating observational data with model predictions. This work introduces a class of Localized Particle Filters (LPFs) that exploit spatial…

The successive cancellation list decoder (SCL) is an efficient decoder for classical polar codes with low decoding error, approximating the maximum likelihood decoder (MLD) for small list sizes. Here we adapt the SCL to the task of decoding…

Image restoration of biological structures in microscopy poses unique challenges for preserving fine textures and sharp edges. While recent GAN-based image restoration formulations have introduced frequency-domain losses for natural images,…

We have developed and implemented a new quantum molecular dynamics approximation that allows fast and accurate simulations of dense plasmas from cold to hot conditions. The method is based on a carefully designed orbital-free implementation…

Full-text error correction with Large Language Models (LLMs) for Automatic Speech Recognition (ASR) is attracting increased attention for its ability to address a wide range of error types, such as punctuation restoration and inverse text…

This letter presents LiteLoc, a novel and efficient localizer built on 3D Gaussian Splatting (3DGS). The previous state-of-the-art (SoTA) sparse-to-dense localizer, STDLoc, has shown remarkable localization capability but suffers from…

In this work it is shown that locally repairable codes (LRCs) can be list-decoded efficiently beyond the Johnson radius for a large range of parameters by utilizing the local error-correction capabilities. The corresponding decoding radius…

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…

A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulations of systems with a large number of atoms. Applications of…

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…

Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…

Accurate mathematical reasoning with Large Language Models (LLMs) is crucial in revolutionizing domains that heavily rely on such reasoning. However, LLMs often encounter difficulties in certain aspects of mathematical reasoning, leading to…

We have devised and implemented a local ab initio Density Matrix Renormalization Group (DMRG) algorithm to describe multireference nondynamic correlations in large systems. For long molecules that are extended in one of their spatial…