Browsing Science (Faculty of) by Supervisor "Marcel, Nooijen"
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Advancing Linear-Scaling Techniques in Computation of Exchange Matrices in Mean-Field and Cluster-in-Molecule Calculations
(University of Waterloo, 2024-04-30)Quantum chemistry faces ongoing challenges in developing methods that combine efficiency with accuracy, especially for large molecular systems. The Cluster-in-Molecule (CiM) technique, integrated with Coupled Cluster theory ...