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

Daniel Mejía-Rodríguez; S B Trickey

doi:10.1021/acs.jpca.0c08883

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

J Phys Chem A. 2020 Nov 25;124(47):9889-9894. doi: 10.1021/acs.jpca.0c08883. Epub 2020 Nov 11.

Authors

Daniel Mejía-Rodríguez¹, S B Trickey¹

Affiliation

¹ Center for Molecular Magnetic Quantum Materials, Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, United States.

PMID: 33175542
DOI: 10.1021/acs.jpca.0c08883

Abstract

The recent major modification, r²SCAN, 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 r²SCAN-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.