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Updated: Feb 19, 2026

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
Implementation of analytical gradients and of a mixed real and momentum space DVR method for excess electron systems
Tae Hoon Choi1, Tijo Vazhappilly2, Kenneth D Jordan1
1Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
Abstract:
This work presents two extensions of our self-consistent polarization model for treating non-valence excess electron systems. The first extension is the implementation of analytical gradients, and the second extension is the implementation of a mixed real space plus momentum space approach combined with fast Fourier transforms to reduce the computational time compared to a purely real space discrete variable representation approach. The performance of the new algorithms is assessed in calculations of the excess electron states of various size water clusters and of the non-valence correlation-bound anion of the C240 fullerene.
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