MIKA: Multigrid-based program package for electronic structure calculations

A general real-space multigrid-based program package MIKA (Multigrid Instead of the K-spAce) for the self-consistent solution of the Kohn–Sham equations appearing in the state-of-the-art electronic structure calculations is described. The most important part of the method is the multigrid solver for the Schrodinger equation. Our choice is the Rayleigh quotient multigrid method (RQMG), which applies directly to the minimization of the Rayleigh quotient on the finest level. Coarse correction grids can be used because there is in principle no need to represent the states on the coarse levels. The RQMG method is generalized for the simultaneous solution of all the states of the system using a penalty functional to keep the states orthogonal. Special care has been taken to optimize the iterations toward the self-consistency and run the code in parallel computer architectures. The scheme has been implemented in multiple geometries. We show examples from electronic structure calculations employing nonlocal pseudopotentials and/or the jellium model. The RQMG solver is also applied for the calculation of positron states in solids. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003