辅助密度泛函：一类高效稳定的密度泛函理论计算新方法
Auxiliary density functionals: a new class of methods for efficient, stable density functional theory calculations
摘要：
基于动态构造Kohn-Sham系统与辅助系统之间的映射，提出了一类求解密度泛函理论中Kohn-Sham方程的新方法.由此产生的辅助密度泛函方程求解隐式的密度响应，消除了在传统技术中出现的不稳定性，用于模拟大型，金属或非均匀系统。辅助系统不需要是费米子，和一个例子玻色子辅助密度泛函捕获的费米子科恩-沙姆行为的关键方面。这种玻色子辅助计划被证明提供良好的性能为一系列的散装材料，并在缩放的计算与各种模拟系统的系统尺寸的大幅改善。
英文摘要：
A new class of methods is introduced for solving the Kohn-Sham equations of density functional theory, based on constructing a mapping dynamically between the Kohn-Sham system and an auxiliary system. The resulting auxiliary density functional equation is solved implicitly for the density response, eliminating the instabilities that arise in conventional techniques for simulations of large, metallic or inhomogeneous systems. The auxiliary system is not required to be fermionic, and an example bosonic auxiliary density functional is presented which captures the key aspects of the fermionic Kohn-Sham behaviour. This bosonic auxiliary scheme is shown to provide good performance for a range of bulk materials, and a substantial improvement in the scaling of the calculation with system size for a variety of simulation systems.
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