Derivative-Free Optimization for Quantum Chemistry
Analysis
Key Takeaways
- •Evaluates derivative-free optimization algorithms for quantum chemistry problems.
- •Focuses on Hartree-Fock-Roothaan energy functionals with noninteger Slater-type orbitals.
- •Compares Powell's method, Nelder-Mead, pattern search, and a model-based algorithm.
- •Applies algorithms to He and Be isoelectronic series.
- •Addresses the challenge of non-convex optimization landscapes.
“The study focuses on atomic calculations employing noninteger Slater-type orbitals. Analytic derivatives of the energy functional are not readily available for these orbitals.”