Spin-Crossover from a Well-Behaved, Low-Cost meta-GGA Density Functional

2020/09/30 by Daniel Mejı́a-Rodrı́guez, Daniel Mejia-Rodriguez, S. B. Trickey · 26 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced NMR Techniques and Applications #Benchmark (surveying) #Bounded function #Computer science #Condensed matter physics #Crossover #Density functional theory #Electron Spin Resonance Studies #Magnetism in coordination complexes #Materials science #Mathematical analysis #Mathematics #Physics #Quantum mechanics #Spin (aerodynamics) #Spin crossover #Statistical physics #Thermodynamics #physics.chem-ph

paper · pdf · doi:10.1021/acs.jpca.0c08883

published in The Journal of Physical Chemistry A 124(47), 9889-9894 (American Chemical Society) · 18 pages, 3 figures

arxiv created 2020/09/30 · openalex publication_date 2020/11/11 · arxiv updated 2021/01/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/09

Abstract

The recent major modification, r 2 SCAN, of the SCAN (strongly constrained and appropriately normed) meta-GGA exchange-correlation functional is shown to give substantially better spin-crossover electronic energies (high spin minus low spin) on a benchmark data set than the original SCAN as well as on some Fe complexes. The deorbitalized counterpart r 2 SCAN-L is almost as good as SCAN and much faster in periodically bounded systems. A combination strategy for the balanced treatment of molecular and periodic spin-crossover therefore is recommended.

Citations

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