pydmqmc: a Python library for finite-temperature many-electron calculations

The pydmqmc package is a Python library for easily building finite-temperature many-electron calculations. The library is structured to support both direct and stochastic approaches, such as full configuration interaction and density matrix quantum Monte Carlo respectively. The system of interest can be specified with a variety of file types. For information on installing, running, and extending pydmqmc see the documentation.

Author contributions

C. Kopenhafer is the primary software developer. W. Van Benschoten conceptualized the project, providing the initial software design and implementation of the core calculations. J. Shepherd contributed funding and supervision.