New grids for three‐dimensional numerical integration are introduced. They include a new mapping for radial integration of the Gauss–Chebyshev type which seems to surpass in accuracy the existing integration schemes as proposed by Becke [J
2002
Scholarcy highlights
- New grids for three‐dimensional numerical integration are introduced. They include a new mapping for radial integration of the Gauss–Chebyshev type which seems to surpass in accuracy the existing integration schemes as proposed by Becke [J
- Lebedev grids are employed for spherical integration
- Open ended quadrature schemes are presented using the efficient Lobatto formula for the θ integration. These grids are employed for self‐consistent density functional calculations using local approximation and nonlocal corrections and are implemented into the program package turbomole
- English translations are available in Siberian Math
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