The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Conjugate gradient minimization of the energy functional: A new method for electronic structure calculation
Abstract
A new robust iterative method for electronic structure calculations based on a convenient adaptation of the conjugate gradient minimization of the energy functional is presented. The method is compared with some other techniques using the direct minimization of the density functional and with a more traditional Davidson approach. Numerical results for silicon and carbon are used to compare the different schemes. The new method is shown to be rapidly convergent, irrespective of the system under consideration, thus providing an efficient solution to a variety of large-scale electronic structure calculations.
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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
Self-interaction correction to density-functional approximations for many-electron systems
Perdew, J. P., & Zunger, A. (1981) · Physical Review B · doi:10.1103/physrevb.23.5048 · Cited by 20,887
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
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
Vanderbilt, D. (1990) · Physical Review B · doi:10.1103/physrevb.41.7892 · Cited by 23,185
Advanced capabilities for materials modelling with Q uantum ESPRESSO
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361
Self-citationKühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., et al. (2020) · The Journal of Chemical Physics · doi:10.1063/5.0007045 · Cited by 4,468
Barnett, R. N., & Landman, U. (1993) · Physical Review B · doi:10.1103/physrevb.48.2081 · Cited by 629
Analysis of separable potentials
Gonze, X., Stumpf, R., & Scheffler, M. (1991) · Physical Review B · doi:10.1103/physrevb.44.8503 · Cited by 605
Gebregiworgis, T., Kano, Y., St-Germain, J., Radulovich, N., Udaskin, M. L., Mentes, A., Huang, R., Poon, B. P. K., He, W., Valencia-Sama, I., et al. (2021) · Nature Communications · doi:10.1038/s41467-021-26526-y · Cited by 49
“RAS/RAF binding was assessed using the RAS activation assay kit from Millipore (17-218).”
MethodEarly Stage Hydration of Wollastonite: Kinetic Aspects of the Metal-Proton Exchange Reaction
Giraudo, N., Krolla-Sidenstein, P., Bergdolt, S., Heinle, M., Gliemann, H., Messerschmidt, F., Brüner, P., & Thissen, P. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b02327 · Cited by 34
Metadata
- Authors
- Štich, I., Car, R., Parrinello, M., & Baroni, S.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1989-03-15
- Volume
- 39
- Issue
- 8
- Pages
- 4997-5004
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2084429590
- Cited by
- 430
- References
- 2
- FWCI
- 13.44
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
