Improved radial grids for quadrature in molecular density-functional calculations

A new radial coordinate transformation and associated integration grid scheme is presented for the problem of integrating functions of atomic electron density. Remarkable accuracy and stability is attained. Together with standard atomic partitioning and angular quadrature schemes, the new radial grid is applied to molecular density-functional theory, and it is shown that acceptable accuracy is attained with significantly fewer grid points than in previously presented schemes. (C) 1996 American Institute of Physics.