Cubic scaling algorithms for RPA correlation using interpolative separable density fitting

JOURNAL OF COMPUTATIONAL PHYSICS

卷:351

Article

Lu, Jianfeng^1,2,3  Thicke, Kyle¹ 

[1] Duke Univ, Dept Math, Box 90320, Durham, NC 27708 USA

[2] Duke Univ, Dept Phys, Box 90320, Durham, NC 27708 USA

[3] Duke Univ, Dept Chem, Box 90320, Durham, NC 27708 USA

关键词: Electronic structure theory;    Density fitting;    Random phase approximation;    Fast algorithms;    Contour integral;   

DOI  :  10.1016/j.jcp.2017.09.012

来源: Elsevier

【 摘 要 】

We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in chi(0) by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method. (C) 2017 Elsevier Inc. All rights reserved.

【 授权许可】

Free