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Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wavefunctions
- Publication Year :
- 2024
-
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.<br />Comment: 21 pages
- Subjects :
- Mathematics - Optimization and Control
Quantum Physics
49R05, 53Z15, 65K10, 81V74
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.2404.14655
- Document Type :
- Working Paper