13 citations · 13 across the 4 of their papers we have counts for
4 papers
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…
Constrained dynamics for searching saddle points on embedded Riemannian submanifolds of Euclidean space
Yukuan Hu, Laura Grazioli
Finding constrained saddle points on embedded Riemannian submanifolds of Euclidean space is significant for analyzing energy landscapes arising in physics and chemistry. Existing w…
Unitary Coupled-Cluster theory for the treatment of molecules in strong magnetic fields
Laura Grazioli, Marios-Petros Kitsaras, Stella Stopkowicz
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelia…
The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic field
Marios-Petros Kitsaras, Laura Grazioli, Stella Stopkowicz
In this paper, we report on the implementation of CC2 and CC3 in the context of molecules in finite magnetic fields. The methods are applied to the investigation of atoms and molec…