Understanding failures in electronic structure methods arising from the geometric phase effect

We show that intermediate normalization of the electronic wave function, where a constant component is enforced, will lead to an asymptotic discontinuity at one point along any path that encloses a ground state conical intersection. For some electronic structure methods, this gives rise to severe gl...

Full description

Bibliographic Details

Main Authors:	Kjønstad, Eirik F, Koch, Henrik
Format:	Journal Article
Language:	English
Published:	12-11-2024
Subjects:	Physics - Chemical Physics
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!