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

J Phys Chem A

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

Published: November 2020

The recent major modification, rSCAN, 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 rSCAN-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.

Download full-text PDF

Source
http://dx.doi.org/10.1021/acs.jpca.0c08883DOI Listing

Publication Analysis

Top Keywords

spin-crossover well-behaved
4
well-behaved low-cost
4
low-cost meta-gga
4
meta-gga density
4
density functional
4
functional major
4
major modification
4
modification rscan
4
rscan scan
4
scan constrained
4

Similar Publications

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

J Phys Chem A

November 2020

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

The recent major modification, rSCAN, 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 rSCAN-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.

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!