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Multiresolution quantum chemistry: Basic theory and initial applications
Abstract
We describe a multiresolution solver for the all-electron local density approximation Kohn-Sham equations for general polyatomic molecules. The resulting solutions are obtained to a user-specified precision and the computational cost of applying all operators scales linearly with the number of parameters. The construction and use of separated forms for operators (here, the Green’s functions for the Poisson and bound-state Helmholtz equations) enable practical computation in three and higher dimensions. Initial applications include the alkali-earth atoms down to strontium and the water and benzene molecules.
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Cited by
Psi4: an open‐source ab initio electronic structure program
Turney, J. M., Simmonett, A. C., Parrish, R. M., Hohenstein, E. G., Evangelista, F. A., Fermann, J. T., Mintz, B. J., Burns, L. A., Wilke, J. J., Abrams, M. L., et al. (2012) · WIREs Computational Molecular Science · doi:10.1002/wcms.93 · Cited by 1,083
Exploiting Locality in Quantum Computation for Quantum Chemistry
McClean, J. R., Babbush, R., Love, P. J., & Aspuru-Guzik, A. (2014) · The Journal of Physical Chemistry Letters · doi:10.1021/jz501649m · Cited by 125
Hybrid grid/basis set discretizations of the Schrödinger equation
White, S. R. (2017) · The Journal of Chemical Physics · doi:10.1063/1.5007066 · Cited by 30
Metadata
- Authors
- Harrison, R. J., Fann, G. I., Yanai, T., Gan, Z., & Beylkin, G.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2004-12-15
- Volume
- 121
- Issue
- 23
- Pages
- 11587-11598
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1995051821
- Cited by
- 270
- References
- 0
- FWCI
- 6.35
- Type
- journal article
- Language
- en
- Open access
- closed
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- Harrison, R. J., Fann, G. I., Yanai, T., Gan, Z., & Beylkin, G. (2004). Multiresolution quantum chemistry: Basic theory and initial applications. The Journal of Chemical Physics. https://doi.org/10.1063/1.1791051
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