Software

We develop open-source software that turns our theoretical work into reusable computational tools. Each project is connected to one of the three research programs described on the Research page.

XTDDFT: spin-adapted excited-state methods for open-shell systems

MRMBPT: diagrammatic interacting-reference many-body perturbation and response methods

FOCUS: scalable tensor-network and DMRG algorithms for strongly correlated molecular systems

PyNQS: neural-network quantum states and variational optimization for molecular Hamiltonians

For source code, examples, and additional projects, visit the BNU Quantum Chemistry Group on 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