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Pseudopotentials periodic table: From H to Pu
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“We consider up to eight (depending on the element) publicly available PSP libraries for the PBE functional [8] and test them with the PWscf and Phonon codes of the Quantum ESPRESSO (QE) distribution [9] in an automated fashion within the framework of the AiiDA [10] infrastructure for reproducible computational science.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [10]
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“This is the reason why we used AiiDA [10], an open-source Python infrastructure for computational science, that is specifically designed to track the provenance of data and calculations and that allow the user to implement workflows that can run complex sequences of calculations.”
From Precision and efficiency in solid-state pseudopotential calculations (2018) · cites this paper as [10]
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Urru, A., & Corso, A. D. (2019) · Surface Science · doi:10.1016/j.susc.2019.03.008 · Cited by 7
Structural and electronic properties of the incommensurate host-guest Bi-III phase
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Touzani, R. S., & Krüger, M. (2020) · Crystals · doi:10.3390/cryst10100865 · Cited by 7
Staggered spin Hall conductivity
Xue, F., & Haney, P. M. (2020) · Physical review. B./Physical review. B · doi:10.1103/physrevb.102.195146 · Cited by 7
Okura, R., Uchiyama, H., Kadota, K., & Tozuka, Y. (2020) · Crystal Growth & Design · doi:10.1021/acs.cgd.0c00896 · Cited by 7
Huyen, V. T. N., Yanagi, Y., & Suzuki, M. (2021) · Physical review. B./Physical review. B · doi:10.1103/physrevb.104.035110 · Cited by 7
High-Pressure Synthesis of a Massive and Non-Symmorphic Dirac Semimetal Candidate MoP4
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Electrical control of orbital and vibrational interlayer coupling in bi- and trilayer 2H−MoS2
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Kim, J. Y., Chae, S., Jang, W., Besford, Q. A., Oh, J. Y., & Lee, T. I. (2022) · Small · doi:10.1002/smll.202107557 · Cited by 7
The influence of surface Fe on the corrosion of Mg
Li, M., Cucinotta, C. S., & Horsfield, A. P. (2022) · Journal of Physics and Chemistry of Solids · doi:10.1016/j.jpcs.2022.110936 · Cited by 7
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Electrical engineering of topological magnetism in two-dimensional heterobilayers
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“…calculations Atomic position relaxations with an electric fi eld of CrTe 2 /(Rh, Ti)Te 2 heterobilayer were assessed using density functional theory (DFT) as implemented inthe Quantum Espresso (QE) computational package 64 with projector augmented plane wave (PAW) pseudopotentials 65 .”
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Metadata
- Authors
- Dal Corso, A.
- Venue
- Computational Materials Science
- Publisher
- Elsevier BV
- Published
- 2014-12
- Volume
- 95
- Pages
- 337-350
- ISSN
- 0927-0256 (ISSN-L)
- OpenAlex
- W2051427315
- Cited by
- 2,016
- References
- 48
- Citations by year
- 2026: 254 · 2025: 298 · 2024: 256 · 2023: 271 · 2022: 243 · 2021: 222 · 2020: 154 · 2019: 110 · 2018: 93 · 2017: 60 · 2016: 35 · 2015: 18 · 2014: 1
- FWCI
- 18.91
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Computational Materials Science (publishedVersion)
- SDL (submittedVersion)
- Funders
- Ministero dell’Istruzione, dell’Università e della Ricerca
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Materials Science › Materials Chemistry › Machine Learning in Materials Science
- Physical Sciences › Materials Science › Metals and Alloys › Thermodynamic and Structural Properties of Metals and Alloys
- Keywords
- pseudopotentials, periodic table, ultrasoft pseudopotentials, lattice parameters, relativistic pseudopotentials, lanthanides, actinides
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