Convergence of the Broyden Density Mixing Method in Noncollinear Magnetic Systems

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概要

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• In density functional theory, solutions of the Kohn--Sham equation correspond to stationary states of the energy functional. Most calculations converge to a minima of that functional, but in complex noncollinear magnetic systems the energy landscape shows many saddle points (or saddle-like points where the first variation of the energy functional is small) and it depends on the density mixing algorithm which stationary state is reached. This causes a convergence problem that frequently arises when the widely used Broyden algorithm is used to search the energy minima of noncollinear magnetic systems. Calculations of Fe and Mn systems illustrate how a small modification of the mixing algorithm allows to overcome this difficulty and to relax the magnetic moments' rotational degrees of freedom efficiently.

• 2013-11-15

著者

• Ono Tomoya

  Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

• Heide Marcus

  Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan

関連論文

• Convergence of the Broyden Density Mixing Method in Noncollinear Magnetic Systems
• Convergence of the Broyden Density Mixing Method in Noncollinear Magnetic Systems

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