2 papers
physics.chem-ph2024
Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI
Nicole M. Braunscheidel, Arnab Bachhar, Nicholas J. Mayhall
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in…
physics.chem-ph2023
Generalization of the tensor product selected CI method for molecular excited states
Nicole M. Braunscheidel, Vibin Abraham, Nicholas J. Mayhall
In a recent paper [JCTC, 2020, 16, 6098], we introduced a new approach for accurately approximating full CI ground states in large electronic active-spaces, called Tensor Product S…