- Density functional theory offers accurate structure prediction at acceptable computational cost, but commonly used approximations suffer from delocalization error; this results in inaccurate predictions of quantities such as energy band gaps of finite and bulk systems, energy level alignments, and electron distributions at interfaces. The localized orbital scaling correction (LOSC) was developed to correct delocalization error by using orbitals localized in space and energy. These localized orbitals span both the occupied and unoccupied spaces and can have fractional occupations in order to correct both the total energy and the one-electron energy eigenvalues. We extend the LOSC method to periodic systems, in which the localized orbitals employed ... [Read More]
- Total Size
- 57 files (8.69 MB)
- Data Citation
- Mahler, A., Williams, J.Z., Su, N.Q., Yang, W. (2022): Data and scripts from: Localized orbital scaling correction for periodic systems. Duke Research Data Repository. https://doi.org/10.7924/r4s75hv98
- DOI
- 10.7924/r4s75hv98
- Subject
- Publication Date
- July 12, 2022
- ARK
- ark:/87924/r4s75hv98
- Affiliation
- Publisher
- Language
- Type
- Related Materials
- Funding Agency
- National Institutes of Health
- National Science Foundation
- Grant Number
- CHE-190033
- 5R01GM061870-19
- Contact
- Weitao Yang, weitao.yang@duke.edu
- Title
- Data and scripts from: Localized orbital scaling correction for periodic systems
- Repository
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README.md | 2022-07-12 | Download | |
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main_data | 2022-07-12 | ||
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sweep_gamma | 2022-07-12 | ||
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sweep_virtual | 2022-07-12 |