Software

1. Most of the theories developed in our group are incorporated into the PySCF quantum chemistry package. PySCF is a large community effort with contributions from multiple groups and a broad user base.
2. We have also developed Dice, a C++ package that implements heat-bath configuration interaction, multireference perturbation theory, and other stochastic methods. Dice is fully interfaced with PySCF.
3. we have created AD-AFQMC, a mature software suite that implements our group's latest developments in auxiliary-field quantum Monte Carlo. Written in JAX, it runs efficiently on GPUs and enables ground-state, excited-state, response-theory, and linear-scaling calculations for molecular systems. We are working toward fully incorporating AD-AFQMC into PySCF and extending it to periodic systems.

For help or feedback, please leave comments or questions on the GitHub issue pages of these packages.