Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 137, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4732310
Keywords
-
Funding
- NSF [CHE-10-47577]
- Department of Defense (Office of the Director of Defense Research and Engineering) through a National Security Science and Engineering Faculty Fellowship
- DOE Computational Science Graduate Fellowship [DE-FG02-97ER25308]
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1047772] Funding Source: National Science Foundation
- Direct For Computer & Info Scie & Enginr
- Office of Advanced Cyberinfrastructure (OAC) [1047577] Funding Source: National Science Foundation
Ask authors/readers for more resources
Many approximations have been developed to help deal with the O(N-4) growth of the electron repulsion integral (ERI) tensor, where N is the number of one-electron basis functions used to represent the electronic wavefunction. Of these, the density fitting (DF) approximation is currently the most widely used despite the fact that it is often incapable of altering the underlying scaling of computational effort with respect to molecular size. We present a method for exploiting sparsity in three-center overlap integrals through tensor decomposition to obtain a low-rank approximation to density fitting (tensor hypercontraction density fitting or THC-DF). This new approximation reduces the 4th-order ERI tensor to a product of five matrices, simultaneously reducing the storage requirement as well as increasing the flexibility to regroup terms and reduce scaling behavior. As an example, we demonstrate such a scaling reduction for second- and third-order perturbation theory (MP2 and MP3), showing that both can be carried out in O(N-4) operations. This should be compared to the usual scaling behavior of O(N-5) and O(N-6) for MP2 and MP3, respectively. The THC-DF technique can also be applied to other methods in electronic structure theory, such as coupled-cluster and configuration interaction, promising significant gains in computational efficiency and storage reduction. (C) 2012 American Institute of Physics. [http://dx.doLorg/10.1063/1.4732310]
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