Grad Student: Krisztina Zsigmond ~ Fall Physical Chemistry Seminar

Event details Date: Tuesday, October 27, 2026 Time: 12:00 PM Location: 221 Scott Family Hall Type: Exhibits / Arts Tags: For Faculty, Open to the Public, Seminar, Student Engagement About this event Title : Toward Robust Solutions of the Projected Schrödinger Equation Abstract : Finding the optimal energy and wavefunction parameters to the Schrödinger equation is at the heart of theoretical chemistry. Employing the variational principle is a common approach, since a lower energy always means better results. However, this is not always feasible for every chemical system and wavefunction. In these cases, solving the projected Schrödinger equation is a better strategy. For this, one needs a reasonable initial guess, which can be challenging. Our group has previously proposed a perturbation theory framework called FANPT, which provides stable numerical results for various systems and wavefunctions. In that framework, the energy was an active parameter. Here, we present a modification to FANPT, where the energy is no longer an active parameter. We demonstrate the stability and performance of this approach on systems with static and dynamic correlation and various wavefunction methods. Official event details: https://calendar.ufl.edu/physical/event/57025-grad-student-krisztina-zsigmond-fall-physical-chemistr