TF3: Algorithmic and Methodological Challenges in the Treatment of Non-Adiabatic Electron-Nucleus Couplings

A peculiarity of the present-day treatment of non-adiabatic couplings is the lack of a single, consistent theoretical framework, which could be used and implemented (with certain well-defined approximations) in optimized computer codes or which could be easily taught to students as the "non-adiabatic theory of chemistry" (enough to think about the molecular structure conundrum). Certainly, there are well-understood aspects of the electron-nucleus coupling, but every year there is a handful of newly proposed theories, ideas or methods in the field. We also witness the reconsideration of aspects (or "effects") in relation with the electron-nucleus coupling which had been thought to be negligible or unimportant in the past. In order to be able to keep track of these on-going diverse developments, it is necessary to systematically consider and understand in depth the various ideas. Therefore, the primary goal of the task group is the rationalization of the various existing and emerging theoretical approaches which account for the coupling of the motion of the electrons and the atomic nuclei.

Leader: Patrick Cassam-Chenaï

Co-leader: Edit Mátyus

TF3 MOLIM Members
First Name Family Name Country
MajdiHochlaf France
PerJensen Germany
MaríaPilar de Lara CastellsSpain
Lauri Halonen Finland

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