Journal
JOURNAL OF COMPUTATIONAL PHYSICS
Volume 351, Issue -, Pages 187-202Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2017.09.012
Keywords
Electronic structure theory; Density fitting; Random phase approximation; Fast algorithms; Contour integral
Funding
- National Science Foundation [DMS-1454939]
- Division Of Mathematical Sciences
- Direct For Mathematical & Physical Scien [1454939] Funding Source: National Science Foundation
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available
Share Paper
