The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
Open accessAbstract
The construction of accurate pseudopotentials with good convergence properties for the first-row and transition elements is discussed. We show that by combining an improved description of the pseudowavefunction inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence can be achieved. With the new pseudopotentials, basis sets with no more than 75-100 plane waves per atom are sufficient to reproduce the results obtained with the most accurate norm-conserving pseudopotentials.
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Cites
Special points for Brillouin-zone integrations
Monkhorst, H. J., & Pack, J. D. (1976) · Physical Review B · doi:10.1103/physrevb.13.5188 · Cited by 71,721
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Analysis of separable potentials
Gonze, X., Stumpf, R., & Scheffler, M. (1991) · Physical Review B · doi:10.1103/physrevb.44.8503 · Cited by 605
Cited by
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
Self-citationKresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Self-citationQUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., et al. (2009) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/21/39/395502 · Cited by 29,281
Paier, J., Hirschl, R., Marsman, M., & Kresse, G. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1926272 · Cited by 1,051
Self-citationCombining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
Metadata
- Authors
- Kresse, G., & Hafner, J.
- Venue
- Journal of Physics: Condensed Matter
- Publisher
- IOP Publishing
- Published
- 1994-10-03
- Volume
- 6
- Issue
- 40
- Pages
- 8245-8257
- ISSN
- 0953-8984 (ISSN-L)
- 1361-648X
- OpenAlex
- W2069970015
- Cited by
- 3,971
- References
- 3
- FWCI
- 7.08
- Type
- journal article
- Language
- en
- Open access
- bronze
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- Kresse, G., & Hafner, J. (1994). Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements. Journal of Physics: Condensed Matter. https://doi.org/10.1088/0953-8984/6/40/015
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