Related papers: Version 2.0.0 -- SPARC: Simulation Package for Ab-…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional theory. In particular, we develop a batch variant of the…
FRK is an R software package for spatial/spatio-temporal modelling and prediction with large datasets. It facilitates optimal spatial prediction (kriging) on the most commonly used manifolds (in Euclidean space and on the surface of the…
SPINAS is a C++ package created for the implementation and numerical computation of phase-space points of constructive amplitudes in particle physics. This package contains a suite of classes and methods for handling particles, propagators,…
Space is a circuit oriented, spatial programming language designed to exploit the massive parallelism available in a novel formal model of computation called the Synchronic A-Ram, and physically related FPGA and reconfigurable…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
Developing computationally-efficient codes that approach the Shannon-theoretic limits for communication and compression has long been one of the major goals of information and coding theory. There have been significant advances towards this…
SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids…
The introduction of remote attestation (RA) schemes has allowed academia and industry to enhance the security of their systems. The commercial products currently available enable only the validation of static properties, such as…
We consider the design and analysis of spatially coupled sparse regression codes (SC-SPARCs), which were recently introduced by Barbier et al. for efficient communication over the additive white Gaussian noise channel. SC-SPARCs can be…
The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian…
We describe an interactive computer program that simulates Stern-Gerlach measurements on spin-1/2 and spin-1 particles. The user can design and run experiments involving successive spin measurements, illustrating incompatible observables,…
ARC 3.0 is a modular, object-oriented Python library combining data and algorithms to enable the calculation of a range of properties of alkali and divalent atoms. Building on the initial version of the ARC library [N. \v{S}ibali\'c et al,…
Articulated 3D objects are critical for embodied AI, robotics, and interactive scene understanding, yet creating simulation-ready assets remains labor-intensive and requires expert modeling of part hierarchies and motion structures. We…
Purpose: To develop a scan-specific model that estimates and corrects k-space errors made when reconstructing accelerated Magnetic Resonance Imaging (MRI) data. Methods: Scan-Specific Artifact Reduction in k-space (SPARK) trains a…
KMOS is a multi-object near-infrared integral field spectrometer with 24 deployable cryogenic pick-off arms. Inevitably, data processing is a complex task that requires careful calibration and quality control. In this paper we describe all…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
Sparse regression codes (SPARCs) are a class of codes that encode information through the superposition of columns of a randomised coding matrix. The combination with an outer non-binary low density parity check (NB-LDPC) code was recently…
Package spar for R builds ensembles of predictive generalized linear models with high-dimensional predictors. It employs an algorithm utilizing variable screening and random projection tools to efficiently handle the computational…
Program SMART (Spectra and Model Atmospheres by Radiative Transfer) has been composed for modelling atmospheres and spectra of hot stars (O, B and A spectral classes) and studying different physical processes in them (Sapar & Poolam\"ae…