Related papers: Version 2.0.0 -- M-SPARC: Matlab-Simulation Packag…

SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the software provides increased efficiency, and includes…

We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules…

We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecules as well as extended systems such as crystals and surfaces,…

The MPLAPACK (formerly MPACK) is a multiple-precision version of LAPACK (https://www.netlib.org/lapack/). MPLAPACK version 2.0.1 is based on LAPACK version 3.9.1 and translated from Fortran 90 to C++ using FABLE, a Fortran to C++…

As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended…

As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…

The MCPlas toolbox represents a collection of MATLAB functions for the automated generation of an equation-based fluid-Poisson model for non-thermal plasmas in the multiphysics simulation software COMSOL. Following the development of the…

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and…

We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…

The context of this work is the design of a software, called MEMSALab, dedicated to the automatic derivation of multiscale models of arrays of micro- and nanosystems. In this domain a model is a partial differential equation. Multiscale…

The acceleration of material property calculations while maintaining ab initio accuracy (1 meV/atom) is one of the major challenges in computational physics. In this paper, we introduce a Python package enhancing the computation of (finite…

The aim of this paper is to present and describe SimLab 1.1 (Simulation Laboratory for Uncertainty and Sensitivity Analysis) software designed for Monte Carlo analysis that is based on performing multiple model evaluations with…

Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations remain the most widely used, real-space DFT provides…

The Sparse Grids Matlab Kit provides a Matlab implementation of sparse grids, and can be used for approximating high-dimensional functions and, in particular, for surrogate-model-based uncertainty quantification. It is lightweight,…

QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…

Microsimulation models (MSMs) are used to predict population-level effects of health care policies by simulating individual-level outcomes. Simulated outcomes are governed by unknown parameters that are chosen so that the model accurately…

In the realm of neuroimaging research, the demand for efficient and accurate simulation tools for functional magnetic resonance imaging (fMRI) data is ever increasing. We present SHAKER, a comprehensive MATLAB package for simulating…

We introduce the new version of SimProp, a Monte Carlo code for simulating the propagation of ultra-high energy cosmic rays in intergalactic space. This version, SimProp v2r3, allows the choice of many more models for the extragalactic…

We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to…

COSMICS is a package of fortran programs useful for computing transfer functions and microwave background anisotropy for cosmological models, and for generating gaussian random initial conditions for nonlinear structure formation…