Reformulation of the Anderson method using singular value decomposition for stable convergence in self-consistent calculations

Akitaka Sawamura
2009 JSIAM Letters  
The Anderson method provides a significant acceleration of convergence in solving nonlinear simultaneous equations by trying to minimize the residual norm in a least-square sense at each iteration step. In the present study I use singular value decomposition to reformulate the Anderson method. The proposed version contains only a single parameter which should be determined in a trial-and-error way, whereas the original one contains two. This reduction leads to stable convergence in real-world
more » ... lf-consistent electronic structure calculations. Keywords nonlinear simultaneous equations, least-square method, the Broyden method, the Pulay method, electronic-structure calculations Research Activity Group Algorithms for Matrix / Eigenvalue Problems and their Applications
doi:10.14495/jsiaml.1.32 fatcat:msa2pq3yvbgu7npl4gr7gr276e