Compressing the Four-Index Two-Electron Repulsion Integral Matrix using the Resolution-of-the-Identity Approximation Combined with the Rank Factorization Approximation

Journal of Chemical Theory and Computation
Buu Q Pham, Mark S Gordon

Abstract

The four-index two-electron repulsion integral (4-2ERI) matrix is compressed using the resolution-of-the-identity (RI) approximation combined with the rank factorization approximation (RFA). The 4-2ERI is first approximated by the RI product. Then, the singular value decomposition (SVD) approximation is used to eliminate low-weighted singular vectors. The SVD RI approximation maintains the canonical form of the RI approximation and introduces a tunable compression factor. The characteristics of the SVD RI approximation along with the stochastic RI and natural auxiliary function approximation were numerically examined by applying these methods to the closed-shell second-order Møller-Plesset perturbation theory (MP2). The results show that, while the SVD RI approximation yields large errors for absolute properties (e.g., the correlation energy), it provides accurate relative properties (potential energy surface, binding energy) of the applied ab initio method (e.g., RHF, MP2).

References

May 27, 2008·The Journal of Chemical Physics·I Røeggen, Tor Johansen
Jul 24, 2008·The Journal of Chemical Physics·Francesco AquilanteThomas Bondo Pedersen
Aug 3, 2012·The Journal of Chemical Physics·Edward G HohensteinTodd J Martínez
Dec 20, 2012·The Journal of Chemical Physics·Robert M ParrishC David Sherrill
Jan 3, 2015·The Journal of Chemical Physics·Mihály Kállay
Apr 8, 2017·The Journal of Chemical Physics·Felix HummelAndreas Grüneis
Apr 10, 2017·The Journal of Chemical Physics·Gunnar SchmitzOve Christiansen
Sep 16, 2017·Journal of Chemical Theory and Computation·Tyler Y TakeshitaEran Rabani

❮ Previous
Next ❯

Citations

Feb 17, 2021·The Journal of Chemical Physics·Juan Felipe Huan Lew-YeeJorge M Del Campo
Oct 20, 2020·Journal of Chemical Theory and Computation·Michael GlasbrennerChristian Ochsenfeld
Jan 4, 2020·Journal of Chemical Theory and Computation·Buu Q Pham, Mark S Gordon
Jul 9, 2020·Journal of Chemical Theory and Computation·David PooleMark S Gordon
May 15, 2019·Journal of Chemical Theory and Computation·Yann GarnironAnthony Scemama
Jan 23, 2020·Journal of Chemical Theory and Computation·Juan Felipe Huan Lew-YeeJorge M Del Campo
Oct 27, 2021·Journal of Chemical Theory and Computation·Taylor Harville, Mark S Gordon

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.