Eulerian Rotations of Deformed Nuclei for TDDFT Calculations

TL;DR

The paper presents three practical methods for rotating deformed nuclei in 3D Cartesian TDDFT calculations, optimizing initial state preparation for nuclear reaction simulations.

Contribution

It introduces two new methods for Eulerian rotations of Slater determinants, with the pre-variation approach being most efficient for initial state generation.

Findings

Pre-variation rotation is most efficient for initial state preparation.

Two new rotation methods using passive and active transformations are proposed.

Methods facilitate alignment of deformed nuclei in collision simulations.

Abstract

We discuss three practical methods for performing Eulerian rotations of Slater determinants in a three-dimensional Cartesian geometry. In addition to the straightforward application of the active form of the quantum mechanical rotation operator, we introduce two methods using a passive position-space rotation followed by an active spin-space rotation, one after variation and the other before variation. These methods can be used to initialize reactions involving deformed nuclei where a particular alignment of the deformed nuclei with respect to the collision axis is desired. We show that doing the rotation before the variation is the most efficient way of generating such initial states.