SEPARABLE DUAL-SPACE GAUSSIAN PSEUDOPOTENTIALS

We present pseudopotential coefficients for the first two rows of the Periodic Table, The pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using plane waves as a ba sis set. At most, seven coefficients are necessary to specify its anal ytic form. It is separable and has optimal decay properties in both re al and Fourier space. Because of this property, the application of the nonlocal part of the pseudopotential to a wave function can be done e fficiently on a grid in real space. Real space integration is much fas ter for large systems than ordinary multiplication in Fourier space, s ince it shows only quadratic scaling with respect to the size of the s ystem. We systematically verify the high accuracy of these pseudopoten tials by extensive atomic and molecular test calculations.