Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids.

A sparse matrix implementation of Whittaker-Eilers smoothing and interpolation

Monotone smoothing splines implementation using penalized B-splines (aka. P-splines) and python

Tricubic and quadcubic spline interpolation for 3D and 4D vector and scalar fields

Fast and robust smoothing of gridded data in multiple dimensions using the discrete cosine transform.

This project provides benchmark-performances of various methods for scientific applications using the datasets available in JARVIS-Tools databases.

Python module for quantum chemistry

Python library for real space quantum Monte Carlo

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.

Scientific Computing

Collection of training material for Nexus development and use

QMCPACK miniapp: a simplified real space QMC code for algorithm development, performance portability testing, and computer science experiments

Repository for PseudopotentialLibrary.org website and database

Set of quantum chemistry programs and libraries