非正交晶系的实空间密度泛函理论：动能算符的Kronecker积公式
On real-space Density Functional Theory for non-orthogonal crystal systems: Kronecker product formulation of the kinetic energy operator
摘要：
本文提出了一个精确有效的实空间密度泛函理论（DFT）框架，用于非正交晶体系统的从头算研究。具体而言，采用局部重新制定的静电，我们开发了一种新的克罗内克产品制定的实空间动能运营商，显着减少了与拉普拉斯矢量乘法，在实际计算中的主要成本的操作的数量。特别是，我们减少了缩放相对于有限差分阶从二次线性，从而显着弥合非正交和正交系统之间的计算成本的差距。我们通过选定的例子验证所提出的方法的准确性和效率。
英文摘要：
We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab-initio study of non-orthogonal crystal systems. Specifically, employing a local reformulation of the electrostatics, we develop a novel Kronecker product formulation of the real-space kinetic energy operator that significantly reduces the number of operations associated with the Laplacian-vector multiplication, the dominant cost in practical computations. In particular, we reduce the scaling with respect to finite-difference order from quadratic to linear, thereby significantly bridging the gap in computational cost between non-orthogonal and orthogonal systems. We verify the accuracy and efficiency of the proposed methodology through selected examples.
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