PyCI: A Python-scriptable library for arbitrary determinant CI

M Richer, G Sánchez-Díaz… - The Journal of …, 2024 - pubs.aip.org
PyCI is a free and open-source Python library for setting up and running arbitrary
determinant-driven configuration interaction (CI) computations, as well as their …

Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group

M Huang, FA Evangelista - Journal of Chemical Theory and …, 2024 - ACS Publications
X-ray photoelectron spectroscopy (XPS) is a powerful experimental technique for probing
the electronic structure of molecules and materials; however, interpreting XPS data requires …

Equation-of-motion internally contracted multireference unitary coupled-cluster theory

S Li, Z Zhao, FA Evangelista - arxiv preprint arxiv:2501.17421, 2025 - arxiv.org
The accurate computation of excited states remains a challenge in electronic structure
theory, especially for systems with a ground state that requires a multireference treatment. In …

Exact closed-form unitary transformations of fermionic operators

FA Evangelista, I Magoulas - arxiv preprint arxiv:2408.09636, 2024 - arxiv.org
Unitary transformations play a fundamental role in many-body physics, and except for
special cases, they are not expressible in closed form. We present closed-form expressions …