Software

pdaggerq is a fermionic computer algebra package for generating equations and code for many-body quantum chemistry methods, such as coupled cluster theory.

libSDP is a library of semidefinite programming solvers with C/C++ and Python interfaces.

hilbert is a plugin to the Psi4 electronic strucuture package that implements various electronic structure methods, including the variational two-electron reduced density matrix (v2RDM) and quantum electrodynamics generalizations of Hartree-Fock, (time-dependent) density functional theory, (equation-of-motion) coupled cluster theory, and more.

Chronus Quantum is an open-source ab initio computational chemistry software package that focuses on explicitly time-dependent and relativistic quantum mechanical methods. The DePrince group develops massively parallel relativistic coupled-cluster methods in Chronus Quantum.


Q-Chem is an ab initio quantum chemistry software package for fast and accurate simulations of molecular systems, including electronic and molecular structure, reactivities, properties, and structure. The DePrince group has implemented the variational two-electron reduced density matrix (v2RDM) method in Q-Chem.


Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of molecular properties. The DePrince group develops unconventional electronic structure methods as plugins to Psi4 (see, e.g., hilbert).

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