Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 13, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3574836
Keywords
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Funding
- Magnus Ehrnrooth Foundation [MA2010n3]
- Academy of Finland [128474]
- Academy of Finland (AKA) [128474, 128474] Funding Source: Academy of Finland (AKA)
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We show that the type 2 Broyden secant method is a robust general purpose mixer for self consistent field problems in density functional theory. The Broyden method gives reliable convergence for a large class of problems and parameter choices. We directly mix the approximation of the electronic density to provide a basis independent mixing scheme. In particular, we show that a single set of parameters can be chosen that give good results for a large range of problems. We also introduce a spin transformation to simplify treatment of spin polarized problems. The spin transformation allows us to treat these systems with the same formalism as regular fixed point iterations. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3574836]
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