Shiv Upadhyay's Projects
A naive implementation of heat-bath selected CI
NWChem Documentation
Obara-Saika molecular integral code sandbox.
Periodic table, physical constants, and molecule parsing for quantum chemistry.
Second paper about cclib
Experimentation with rectilinear pathfinding methods in Processing
Pittsburgh InfraStructure for Clusters with Excess Electrons
Pittsburgh InfraStructure for Clusters with Excess Electrons
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Combining Psi4 and Numpy for education and development.
A Python Configuration Interaction program.
Python based Fermi-Löwdin orbital self-interaction-correction
Python library for real space quantum Monte Carlo
Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
Python module for quantum chemistry
Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
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.
Lecture notebooks and coding assignments for the quantum machine learning MOOC created by Peter Wittek on EdX in the Spring 2019
QM/MM Study Group
Quantum Package : a programming environment for wave function methods
Semiempirical Quantum Chemistry Methods
Files for the Slater-Condon paper 2013
A simple and clean responsive Jekyll theme for words and photos.
A primer on software development best practices for computational chemistry
A header-only C++ library for large scale eigenvalue problems
The Tensor Algebra Compiler (taco) computes sparse tensor expressions on CPUs and GPUs