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PyCI: A Python-scriptable library for arbitrary determinant CI
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 …
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
X-ray photoelectron spectroscopy (XPS) is a powerful experimental technique for probing
the electronic structure of molecules and materials; however, interpreting XPS data requires …
the electronic structure of molecules and materials; however, interpreting XPS data requires …
Equation-of-motion internally contracted multireference unitary coupled-cluster theory
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 …
theory, especially for systems with a ground state that requires a multireference treatment. In …
Exact closed-form unitary transformations of fermionic operators
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 …
special cases, they are not expressible in closed form. We present closed-form expressions …