We present pseudo-potential coefficients for the first two rows of the periodic table. The pseudo potential is of a novel analytic form, that gives optimal efficiency in numerical calculations using plane waves as basis set. At most 7 coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudo-potential to a wave-function can be done in an efficient way on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudo-potentials by extensive atomic and molecular test calculations.
We have investigated the method of effective potentials for replacing the core electrons in molecular calculations. The effective potential has been formulated in a way which si...
Silicon dioxide is fundamental in geology, in the electronic materials industry, and in the glass industry. We have carried out an ab initio total energy minimization study of t...
A refined version of the ‘‘shape consistent’’ effective potential procedure of Christiansen, Lee, and Pitzer was used to compute averaged relativistic effective potentials (AREP...
A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions whi...
We present a real-space method for performing the operations that involve the nonlocal parts of the Kohn-Sham Hamiltonian in a first-principles plane-wave total-energy calculati...
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