The first use of the Gaussian very fast multipole method (GvFMM) for calculating the integral derivatives that arise in the Coulomb terms of density-functional theory (DFT) energy gradients is reported. Tests of the GvFMM gradient algorithm indicate that its accuracy, speed, and near-linear scaling
β¦ LIBER β¦
The very fast multipole method
β Scribed by Petersen, H. G.; Soelvason, D.; Perram, J. W.; Smith, E. R.
- Book ID
- 120926901
- Publisher
- American Institute of Physics
- Year
- 1994
- Tongue
- English
- Weight
- 814 KB
- Volume
- 101
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.468079
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