Broyden Mixing for Nuclear Density Functional Calculations

Abstract

The modified Broyden mixing method, which is widely used in quantum chemistry to perform first-principles electronic structure calculations, is applied to nuclear density functional calculations. A much better convergence rate is achieved, which, in some cases, is ranged between times to hundreds of times in comparison with the so-called linear mixing procedure used so far. A new feature, which is not present when using the linear mixing, is that the Broyden mixing gives solutions in all the points where the deformation energy curve has extremum. The stability of the Broyden mixing procedure and the fastest convergence achieved makes it a candidate for a standard tool nowadays in nuclear density functional calculations.