Software

We develop the following software:

FOCUS: tensor network states for quantum chemistry

PyNQS: neural network quantum states for quantum chemistry

MRMBPT: diagrammatic multi-reference MBPT methods

XTDDFT: spin-adapted TDDFT for open-shell systems

For more projects, see github.

We contribute to the following general-purpose electronic structure packages:

BDF: a relativistic electronic structure program package

PySCF: the Python‐based simulations of chemistry framework