Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions

• URL: http://arxiv.org/abs/2404.14655v1
• Date: Tue, 23 Apr 2024 01:31:41 GMT
• Title: Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions
• Authors: Laurent Vidal, Tommaso Nottoli, Filippo Lipparini, Eric Cancès,
• Abstract summary: We show and explore how to solve Complete Space ActiveF problems. We compare these methods and find robust ones without numerical parameters. Our study suggests Riemannian optimization as fine-tuning for orbital properties for ROHF and CHF optimization warranting further investigation.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF and CASSCF can be reformulated as optimization problems on so-called flag manifolds, we review Riemannian optimization basics and their application to these specific problems. We compare these methods to traditional ones and find robust convergence properties without fine-tuning of numerical parameters. Our study suggests Riemannian optimization as a valuable addition to orbital optimization for ROHF and CASSCF, warranting further investigation.

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