论文标题
在密度功能理论中进行自洽场迭代的黑框不均匀的预处理
Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory
论文作者
论文摘要
我们提出了一个基于状态的局部密度来计算Kohn-Sham密度功能理论中的自洽问题。该预调节器便宜，能够治愈已知的远程电荷摇摆，以妨碍大型不均匀系统（例如簇和表面）的收敛。它基于适用于金属和绝缘体的独立粒子敏感性操作员的无参数和物理动机的近似。可以通过将宏观电子电介质常数作为模型中的参数扩展到半导体。我们成功地测试了含有金属，绝缘体，半导体和真空的不均匀系统。
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.
