A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

Polariton and polaron (electron-boson coupled) systems from a quantum chemical perspective.

It's not just a linter that annoys you!

A C++ library for evaluating non-orthogonal matrix elements in electronic structure

Github Pages template based upon HTML and Markdown for personal, portfolio-based websites.

Blood on the Clocktower virtual grimoire & town square

The official Vim repository

GW and constrained RPA code as an interface to WIEN2k

Data repository for paper https://arxiv.org/abs/2112.09735

Density matrix embedding theory for periodic systems

Python interface for VASP

This package is an open-source (GPLv3) interface between QM and MM software so that QM/MM calculations can be performed with polarizable and frozen electron density force fields. Functionality is a…

Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids

Correlation consistent Gaussian basis sets for solids

High-Performance Tensor Transpose library

A library of density matrix embedding theory (DMET).

Scripts and input files for generating the data in the HCI gradients paper.

Core ALPS libraries

This repository contains implementations and illustrative code to accompany DeepMind publications

C++ Programming Tutorial in Chemistry

C++17 Wrapper for ScaLAPACK

🚀 A very efficient Texas Holdem GTO solver ♠️♥️♣️♦️

NWChem: Open Source High-Performance Computational Chemistry

BerkeleyGW python