周期系统中距离分离参数的整定
Tuning the range separation parameter in periodic systems
摘要：
Kohn-Sham DFT与最佳调谐的范围分离的混合（RSH）泛函提供了准确的和非经验的基本差距的各种有限尺寸的系统。标准的调谐程序依赖于带电系统总能量的计算，因此不能应用于周期性固体。在这里，我们开发了一个调整范围分离参数，可用于周期性和开放的边界条件的框架。其基本思想是选择范围参数，该范围参数产生一个稳定点，在该稳定点处，通过RSH获得的基本间隙与通过G 0 W 0 over RSH计算获得的间隙相匹配。因此，所提出的框架类似于特征值自洽GW（scGW）。我们评估了各种固体的方法，并获得了非常好的协议与scGW的结果。
英文摘要：
Kohn-Sham DFT with optimally tuned range-separated hybrid (RSH) functionals provides accurate and nonempirical fundamental gaps for a wide variety of finite-size systems. The standard tuning procedure relies on calculation of total energies of charged systems and thus cannot be applied to periodic solids. Here, we develop a framework for tuning the range separation parameter that can be used for periodic and open boundary conditions. The basic idea is to choose the range parameter that results in a stationary point where the fundamental gap obtained by RSH matches the gap obtained from a G0W0 over RSH calculation. The proposed framework is therefore analogous to eigenvalue self-consistent GW (scGW). We assess the method for various solids and obtain very good agreement with scGW results.
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