Published May 23, 2022
| Version 0.0.0
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Data for "Laplacian-level meta-GGA for the weakly-nonlocal solid and liquid metals"
Description
This dataset contains all VASP inputs and outputs for the paper "Improved Laplacian-level meta-GGA for the weakly-nonlocal solid and liquid metals." For the preprint, see arXiv:2203.09403, and for the reference densities, fitting routines, and analysis scripts, see the Gitlab code repository.
Description of individual tarballs:
- AE6: 6-molecule set of atomization energies
- ferro: relaxed geometries and magnetic moments for the ferromagnetic solids Fe, Ni, and Co
- intermetallics: formation energies of three intermetallic solids, HfOs, ScPt, and VPt2
- LC20: relaxed geometries and equilibrium bulk moduli for the LC20 set of cubic solids. Equilibrium geometries by equation of state fit. Bandgaps for select insulators are included here.
- LC20_stress_tensor: same as LC20, but equilibrium geometries found by minimizing forces on unit cell computed with Laplacian-dependent stress tensor
- LC23: equilibrium geometries, bulk moduli, and cohesive energies for the LC23 set (LC20 + K, Rb, and Cs) found by equation of state fit. Bandgaps for select insulators are included here.
- Pt_monovac: monovacancy formation energies for Pt, computed in a few different ways described in the text
Notes
A.D.K. and J.P.P. acknowledge the support of the U.S. Department of Energy, Office of Science, Basic Energy Sciences, through Grant No. DE-SC0012575 to the Energy Frontier Research Center: Center for Complex Materials from First Principles.
J.P.P. also acknowledges the support of the National Science Foundation under Grant No. DMR-1939528.
A.D.K. thanks Temple University for a Presidential Fellowship.
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Additional details
Related works
- Is cited by
- Preprint: arXiv:2203.09403 (arXiv)
- Is supplemented by
- Software: https://gitlab.com/dhamil/laplacian-level-meta-gga (URL)