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Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)).

Publication ,  Journal Article
Shenvi, N; van Aggelen, H; Yang, Y; Yang, W
Published in: The Journal of chemical physics
July 2014

In recent years, interest in the random-phase approximation (RPA) has grown rapidly. At the same time, tensor hypercontraction has emerged as an intriguing method to reduce the computational cost of electronic structure algorithms. In this paper, we combine the particle-particle random phase approximation with tensor hypercontraction to produce the tensor-hypercontracted particle-particle RPA (THC-ppRPA) algorithm. Unlike previous implementations of ppRPA which scale as O(r(6)), the THC-ppRPA algorithm scales asymptotically as only O(r(4)), albeit with a much larger prefactor than the traditional algorithm. We apply THC-ppRPA to several model systems and show that it yields the same results as traditional ppRPA to within mH accuracy. Our method opens the door to the development of post-Kohn Sham functionals based on ppRPA without the excessive asymptotic cost of traditional ppRPA implementations.

Duke Scholars

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

July 2014

Volume

141

Issue

2

Start / End Page

024119

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Shenvi, N., van Aggelen, H., Yang, Y., & Yang, W. (2014). Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)). The Journal of Chemical Physics, 141(2), 024119. https://doi.org/10.1063/1.4886584
Shenvi, Neil, Helen van Aggelen, Yang Yang, and Weitao Yang. “Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)).The Journal of Chemical Physics 141, no. 2 (July 2014): 024119. https://doi.org/10.1063/1.4886584.
Shenvi N, van Aggelen H, Yang Y, Yang W. Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)). The Journal of chemical physics. 2014 Jul;141(2):024119.
Shenvi, Neil, et al. “Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)).The Journal of Chemical Physics, vol. 141, no. 2, July 2014, p. 024119. Epmc, doi:10.1063/1.4886584.
Shenvi N, van Aggelen H, Yang Y, Yang W. Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)). The Journal of chemical physics. 2014 Jul;141(2):024119.

Published In

The Journal of chemical physics

DOI

EISSN

1089-7690

ISSN

0021-9606

Publication Date

July 2014

Volume

141

Issue

2

Start / End Page

024119

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences