A local chemical potential approach within the variable charge method formalism

作者：Elsener A^*; Politano O; Derlet P M; Van Swygenhoven H

来源：Modelling and Simulation in Materials Science and Engineering, 2008, 16(2): 025006.

DOI：10.1088/0965-0393/16/2/025006

A new and computationally efficient implementation of the variable charge method of Streitz and Mintmire ( 1994 Phys. Rev. B 50 11996) is presented. In particular a local chemical potential approach that optimizes the charge on only those atoms expected to be ionic is developed. By doing so, the charge fluctuation problem experienced in regions far from any oxygen is solved, leading to a linear minimization problem of the electrostatic energy. In the dilute oxygen limit, such an approach can lead to at least an order of magnitude saving in computation.

• 出版日期2008-3