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Efficient solution of Poisson’s equation with free boundary conditions
Open accessAbstract
Interpolating scaling functions give a faithful representation of a localized charge distribution by its values on a grid. For such charge distributions, using a fast Fourier method, we obtain highly accurate electrostatic potentials for free boundary conditions at the cost of O(NlogN) operations, where N is the number of grid points. Thus, with our approach, free boundary conditions are treated as efficiently as the periodic conditions via plane wave methods.
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Daubechies, I. (1992) · doi:10.1137/1.9781611970104 · Cited by 15,979
Cited by
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ABINIT: First-principles approach to material and nanosystem properties
Gonze, X., Amadon, B., Anglade, P.-M., Beuken, J.-M., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., et al. (2009) · Computer Physics Communications · doi:10.1016/j.cpc.2009.07.007 · Cited by 2,701
Self-citationOrigin of the Size-Dependent Stokes Shift in CsPbBr 3 Perovskite Nanocrystals
Brennan, M. C., Herr, J. E., Nguyen-Beck, T. S., Zinna, J., Draguta, S., Rouvimov, S., Parkhill, J., & Kuno, M. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b05683 · Cited by 326
Andrea Rozzi, C., Maria Falke, S., Spallanzani, N., Rubio, A., Molinari, E., Brida, D., Maiuri, M., Cerullo, G., Schramm, H., Christoffers, J., et al. (2013) · Nature Communications · doi:10.1038/ncomms2603 · Cited by 282
Classical Electrostatics for Biomolecular Simulations
Cisneros, G. A., Karttunen, M., Ren, P., & Sagui, C. (2014) · Chemical Reviews · doi:10.1021/cr300461d · Cited by 259
Metadata
- Authors
- Genovese, L., Deutsch, T., Neelov, A., Goedecker, S., & Beylkin, G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2006-08-17
- Volume
- 125
- Issue
- 7
- Pages
- 074105-074105
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2007233074
- Cited by
- 210
- References
- 1
- FWCI
- 3.44
- Type
- journal article
- Language
- en
- Open access
- green
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- Genovese, L., Deutsch, T., Neelov, A., Goedecker, S., & Beylkin, G. (2006). Efficient solution of Poisson’s equation with free boundary conditions. The Journal of Chemical Physics. https://doi.org/10.1063/1.2335442
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