On Numerical Approximation of Electrostatic Energy in 3D
β Scribed by Daniele Finocchiaro; Marco Pellegrini; Paolo Bientinesi
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 224 KB
- Volume
- 146
- Category
- Article
- ISSN
- 0021-9991
No coin nor oath required. For personal study only.
β¦ Synopsis
Approximating the Coulomb self-energy of a charge distribution within a threedimensional domain and the mutual Coulomb energy of two charge distributions often constitutes a computational bottleneck in the simulation of physical systems. The present article reports on a recently developed computational technique aimed at the numerical evaluation of the six-dimensional integrals arising from Coulomb interactions. Techniques from integral geometry are used to show a reduction of the domain from six-dimensional to two-dimensional. In the process analytic singularities due to Coulomb's law are eliminated. Experimental results on the selfenergy of a charged cube show that the proposed method converges rapidly and is competitive with methods proposed in the literature for similar integration problems.
π SIMILAR VOLUMES
## Abstract The performance of a number of different implementations of density functional theory (DFT) for predicting the __s/d__ interconfigurational energies of the __3d__ transition metal cations is investigated. Systematic comparisons of computed results with experimental data indicate that gr
## Abstract Holthausen has recently provided a comprehensive study of density functional theory for calculating the s/d excitation energies of the 3d transition metal cations. This study did not include the effects of scalar relativistic effects, and we show here that the inclusion of scalar relati