Investigations of the exchange energy of neutral atoms in the large-Z limit

2023/10/06 by Jeremy Redd, Redd, Jeremy J., Antonio C. Cancio +5 · 1 citation
Chemistry · Environmental Science · Physics and Astronomy · #Radioactive element chemistry and processing #Radioactive contamination and transfer #Radioactive Decay and Measurement Techniques

paper · pdf · doi:10.48550/arxiv.2310.03982

Abstract

The non-relativistic large-Z expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant term, given by the local density approximation (LDA), leading to an anomalous ZlnZ term that can not be predicted from naive scaling arguments. Here, we provide much more detailed data analysis of the mostly smooth asymptotic trend describing the difference between exact and LDA exchange energy, the nature of oscillations across rows of the periodic table, and the behavior of the LDA contribution itself. Special emphasis is given to the successes and difficulties in reproducing the exchange energy and its asymptotics with existing density functional approximations.

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