Electronic Structure Calculations and Molecular Dynamics Using the Real-Space Method and Optimized Ultra-soft Pseudopotential

摘要

For electronic-structure calculation of large-scale systems, we are developing a new formalism within the Kohn-Sham equation and periodic boundary. The formulation is based on (1) the optimized ultrasoft pseudo potential, (2) real-space uniform grid for a basis set, (3) the `unconstraint minimization' technique, and (4) finite-difference forms for the kinetic-energy operator and the preconditioning operator. Test calculations are done on several systems.