3 papers
physics.chem-ph2026
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part II. CASSCF
Laura Grazioli, Yukuan Hu, Tommaso Nottoli +2
The computation of excited states within the Complete Active Space Self-Consistent Field (CASSCF) framework remains a significant challenge in quantum chemistry, both theoretically…
math.NA2026
Constrained dynamics for searching saddle points on general Riemannian manifolds
Yukuan Hu, Laura Grazioli
Finding constrained saddle points on Riemannian manifolds is significant for analyzing energy landscapes arising in physics and chemistry. Existing works have been limited to speci…
physics.chem-ph2025
Critical point search and linear response theory for computing electronic excitation energies of molecular systems. Part I: General framework, application to Hartree-Fock and DFT
Laura Grazioli, Yukuan Hu, Eric Cancès
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into…