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Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials
Open accessAbstract
We show how the ultrasoft pseudopotentials which have recently been proposed by Vanderbilt can be implemented efficiently in the context of Car-Parrinello molecular-dynamics simulations. We address the differences with respect to the conventional norm-conserving schemes, identify certain problems which arise, and indicate how these problems can be overcome. This new scheme extends the possibility of performing first-principles molecular dynamics to systems including first-row elements and transition metals.
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Citations
Cites
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
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
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
QUANTUM 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
Self-citationPseudopotentials periodic table: From H to Pu
Dal Corso, A. (2014) · Computational Materials Science · doi:10.1016/j.commatsci.2014.07.043 · Cited by 2,016
Metadata
- Authors
- Laasonen, K., Pasquarello, A., Car, R., Lee, C., & Vanderbilt, D.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1993-04-15
- Volume
- 47
- Issue
- 16
- Pages
- 10142-10153
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2039626632
- Cited by
- 1,439
- References
- 1
- FWCI
- 16.20
- Type
- journal article
- Language
- en
- Open access
- green
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- Laasonen, K., Pasquarello, A., Car, R., Lee, C., & Vanderbilt, D. (1993). Car-Parrinello molecular dynamics with Vanderbilt ultrasoft pseudopotentials. Physical Review B. https://doi.org/10.1103/physrevb.47.10142
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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