The DOI matches its Crossref record; 47 of the 47 references it cites were found in a registry or an index.
Improved hybrid functional for solids: The HSEsol functional
Abstract
We introduce the hybrid functional HSEsol. It is based on PBEsol, a revised Perdew–Burke–Ernzerhof functional, designed to yield accurate equilibrium properties for solids and their surfaces. We present lattice constants, bulk moduli, atomization energies, heats of formation, and band gaps for extended systems, as well as atomization energies for the molecular G2-1 test set. Compared to HSE, significant improvements are found for lattice constants and atomization energies of solids, but atomization energies of molecules are slightly worse than for HSE. Additionally, we present zero-point anharmonic expansion corrections to the lattice constants and bulk moduli, evaluated from ab initio phonon calculations.
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Cites
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Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624
QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
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Predicting the Band Gaps of Inorganic Solids by Machine Learning
Zhuo, Y., Mansouri Tehrani, A., & Brgoch, J. (2018) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.8b00124 · Cited by 455
Metadata
- Authors
- Schimka, L., Harl, J., & Kresse, G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2011-01-13
- Volume
- 134
- Issue
- 2
- Pages
- 024116-024116
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2019509723
- Cited by
- 411
- References
- 47
- FWCI
- 12.69
- Type
- journal article
- Language
- en
- Open access
- closed
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