实空间密度泛函理论中自洽场迭代的预处理
On preconditioning the self-consistent field iteration in real-space Density Functional Theory
摘要：
我们提出了一个实空间制定的各向同性傅立叶空间预处理器用于加速自洽场迭代密度泛函理论计算。具体而言，在近似的预条件在傅立叶空间中使用的有理函数，我们表示其在稀疏亥姆霍兹型系统的解决方案的实空间应用。使用截断的Kerker和Resta预条件作为代表性的例子，我们表明，所提出的实空间方法是准确和有效的，需要一个单一的线性系统的解决方案，同时加速自洽到相同的程度，其确切的傅立叶空间对应。
英文摘要：
We present a real-space formulation for isotropic Fourier-space preconditioners used to accelerate the self-consistent field iteration in Density Functional Theory calculations. Specifically, after approximating the preconditioner in Fourier space using a rational function, we express its real-space application in terms of the solution of sparse Helmholtz-type systems. Using the truncated-Kerker and Resta preconditioners as representative examples, we show that the proposed real-space method is both accurate and efficient, requiring the solution of a single linear system, while accelerating self-consistency to the same extent as its exact Fourier-space counterpart.
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