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The numerical integration scheme developed by Becke in 1988 is the popular choice to calculate the integrals that arise in density functional theory, DFT. Although complex, numerical integration is an essential part of a DFT code. The new features offered by Fortran 90 such as dynamic allocation, derived types, pointers, and modules were used to develop a… (More)
Recently, Gill and Chien introduced a new radial quadrature for multiexponential integrands (MultiExp grid) to deal with the radial part of the numerical integration. In this article, the MultiExp grid is studied and used to integrate the charge density. The MultiExp grid, along with an optimal pruning scheme, performed very well both in terms of accuracy… (More)