Issue 28, 2024

Accurate state energetics in spin-crossover systems using pure density functional theory

Abstract

The energy difference between different spin states of systems with transition metals is an outstanding challenge for electronic structure calculation methods. The small energy difference between high- and low-spin states in spin-crossover systems makes most post-Hartree–Fock or density functional theory-based methods provide inaccurate values. A test case of twenty systems showing spin transitions has been used to evaluate the accuracy of a new family of training meta-GGA (Generalized Gradient Approximation) functionals. One of the functionals of this new family provides comparable or even better values than the best functional reported so far for this type of system, the TPSSh hybrid meta-GGA functional, but without having to use the exact exchange term. It also improves the results obtained with the r2SCAN meta-GGA functional, which was the best alternative to the TPSSh hybrid functional. This makes it possible to calculate the spin energetics of any kind of compound, especially large systems or periodic structures where the exact exchange requires large computational resources.

Graphical abstract: Accurate state energetics in spin-crossover systems using pure density functional theory

Supplementary files

Article information

Article type
Paper
Submitted
02 Apr 2024
Accepted
14 Jun 2024
First published
17 Jun 2024
This article is Open Access
Creative Commons BY-NC license

Dalton Trans., 2024,53, 11895-11902

Accurate state energetics in spin-crossover systems using pure density functional theory

S. Gómez-Coca and E. Ruiz, Dalton Trans., 2024, 53, 11895 DOI: 10.1039/D4DT00975D

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