The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Real-space grid implementation of the projector augmented wave method
Open accessAbstract
A grid-based real-space implementation of the projector augmented wave (PAW) method of Bl\"ochl [Phys. Rev. B 50, 17953 (1994)] for density functional theory (DFT) calculations is presented. The use of uniform three-dimensional (3D) real-space grids for representing wave functions, densities, and potentials allows for flexible boundary conditions, efficient multigrid algorithms for solving Poisson and Kohn-Sham equations, and efficient parallelization using simple real-space domain-decomposition. We use the PAW method to perform all-electron calculations in the frozen core approximation, with smooth valence wave functions that can be represented on relatively coarse grids. We demonstrate the accuracy of the method by calculating the atomization energies of 20 small molecules, and the bulk modulus and lattice constants of bulk aluminum. We show that the approach in terms of computational efficiency is comparable to standard plane-wave methods, but the memory requirements are higher.
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
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
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
Chemical accuracy for the van der Waals density functional
Klimeš, J., Bowler, D. R., & Michaelides, A. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/2/022201 · Cited by 3,587
Reproducibility in density functional theory calculations of solids
Lejaeghere, K., Bihlmayer, G., Björkman, T., Blaha, P., Blügel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., et al. (2016) · Science · doi:10.1126/science.aad3000 · Cited by 1,649
Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction
Escudero-Escribano, M., Malacrida, P., Hansen, M. H., Vej-Hansen, U. G., Velázquez-Palenzuela, A., Tripkovic, V., Schiøtz, J., Rossmeisl, J., Stephens, I. E. L., & Chorkendorff, I. (2016) · Science · doi:10.1126/science.aad8892 · Cited by 1,057
High-Entropy Alloys as a Discovery Platform for Electrocatalysis
Batchelor, T. A. A., Pedersen, J. K., Winther, S. H., Castelli, I. E., Jacobsen, K. W., & Rossmeisl, J. (2019) · Joule · doi:10.1016/j.joule.2018.12.015 · Cited by 982
Self-citationFrom DFT to machine learning: recent approaches to materials science–a review
Schleder, G. R., Padilha, A. C. M., Acosta, C. M., Costa, M., & Fazzio, A. (2019) · Journal of Physics: Materials · doi:10.1088/2515-7639/ab084b · Cited by 852
Metadata
- Authors
- Mortensen, J. J., Hansen, L. B., & Jacobsen, K. W.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2005-01-21
- Volume
- 71
- Issue
- 3
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2000935529
- Cited by
- 2,072
- References
- 5
- FWCI
- 3.69
- Type
- journal article
- Language
- en
- Open access
- bronze
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