High-throughput electronic band structure calculations: Challenges and tools
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In all PSP frameworks, a plane-wave representation of the charge density requires a cutoff Eρ higher than the wavefunction cutoff Ec.
“In all PSP frameworks, a plane-wave representation of the charge density requires a cutoff, E ρ , higher than the wavefunction cutoff, E c [28].”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [28]
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- Authors
- Setyawan, W., & Curtarolo, S.
- Affiliations
- Duke University (US)
- ORCID
- Setyawan, Wahyu
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2010-08
- Volume
- 49
- Issue
- 2
- Pages
- 299-312
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W2950873748
- Cited by
- 1,692
- References
- 62
- Citations by year
- 2026: 163 · 2025: 172 · 2024: 160 · 2023: 147 · 2022: 146 · 2021: 155 · 2020: 155 · 2019: 131 · 2018: 117 · 2017: 92 · 2016: 83 · 2015: 59 · 2014: 47 · 2013: 24 · 2012: 20
- FWCI
- 10.22
- Type
- journal article
- Language
- en
- Open access
- green
- arxiv.org
- Locations
- Computational Materials Science (publishedVersion)
- arXiv (Cornell University) (submittedVersion)
- arXiv (Cornell University)
- Topics
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Social Sciences › Decision Sciences › Information Systems and Management › Scientific Computing and Data Management
- Keywords
- AFLOW, electronic band structure, Brillouin zone, unit cell, web interface
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