Hylleraas Seminar, Tanner Phillip Culpitt
Hylleraas seminar, hosted in Oslo
Speaker: Tanner Phillip Culpitt
Title: Development of Non-Born-Oppenheimer methods for ground and excited state molecular properties
Abstract: The nuclear-electronic orbital (NEO) method is a multicomponent approach that allows the quantum mechanical treatment of electrons and specified protons at the same level of theory. NEO does not make the Born-Oppenheimer approximation between electrons and select protons and therefore has potential in applications to non-Born-Oppenheimer processes. Additionally, NEO can also capture nuclear quantum effects such as zero-point energy and proton delocalization in a direct and efficient manner. Recent developments in the calculation of ground and excited-state molecular properties such as protonic densities and vibrational excitation energies will be discussed within the NEO framework.
Due to the present situation with the COVID-19 virus, seminars will be shared between Oslo and Tromsø by using the Zoom virtual meeting system.