密度泛函理论自洽场迭代的黑箱非齐次预处理
Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
摘要：
提出了一种基于局域态密度的预条件子，用于计算Kohn-Sham密度泛函理论中的自洽问题。这种预处理器是廉价的，能够治愈的远程电荷晃动已知阻碍收敛的大型，非均匀的系统，如集群和表面。它是基于一个参数的自由和物理动机的近似独立粒子磁化率运营商，适用于金属和绝缘体。通过引入宏观电子介电常数作为模型中的一个参数，该模型可以推广到半导体。我们成功地测试了我们的预条件包含金属，绝缘体，半导体和真空的非均匀系统。
英文摘要：
We propose a new preconditioner based on the local density of states for computing the self-consistent problem in Kohn-Sham density functional theory. This preconditioner is inexpensive and able to cure the long-range charge sloshing known to hamper convergence in large, inhomogeneous systems such as clusters and surfaces. It is based on a parameter-free and physically motivated approximation to the independent-particle susceptibility operator, appropriate for both metals and insulators. It can be extended to semiconductors by using the macroscopic electronic dielectric constant as a parameter in the model. We test our preconditioner successfully on inhomogeneous systems containing metals, insulators, semiconductors and vacuum.
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