Exact two-component equation-of-motion coupled-cluster singles and doubles method using atomic mean-field spin-orbit integrals

The Journal of Chemical Physics
Ayush AsthanaLan Cheng

Abstract

A new semi-atomic-orbital- based algorithm for a two-component spin-orbit (SO) equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method using mean-field SO integrals is reported. The new algorithm removes the major computational bottlenecks of a SO-EOM-CCSD calculation associated with the evaluation, storage, and processing of the H¯ab,cd elements in the similarity-transformed Hamiltonian involving four virtual orbital labels. The partial recovery of spin symmetry in the present algorithm reduces the storage requirement by an order of magnitude and the floating point operation count for the evaluation of the ladder-like term by a factor of three to four. EOM-CCSD calculations of excited states in the triiodide ion (I3-) using the exact two-component Hamiltonian in combination with atomic mean-field SO integrals (X2CAMF) are reported as a validation of the implementation and also as a demonstration of the capability of the new algorithm to correlate extended virtual spaces. X2CAMF-EOM-CCSD calculations of the ground and excited states in As2, Sb2, and Bi2 are also presented and compared with the available experimental studies. An analysis based on the computed spectroscopic constants as well as the compositions o...Continue Reading

References

Jul 21, 2004·The Journal of Chemical Physics·So Hirata
Nov 13, 2004·The Journal of Chemical Physics·Mihály Kállay, Jürgen Gauss
Jan 7, 2006·The Journal of Chemical Physics·Werner Kutzelnigg, Wenjian Liu
Feb 23, 2007·The Journal of Chemical Physics·Miroslav Ilias, Trond Saue
May 27, 2008·The Journal of Chemical Physics·V LotrichR J Bartlett
Aug 22, 2008·The Journal of Chemical Physics·Fan WangChristoph van Wüllen
Oct 2, 2009·The Journal of Chemical Physics·Jetze SikkemaMiroslav Ilias
Aug 17, 2010·The Journal of Chemical Physics·André Severo Pereira GomesEphraim Eliav
May 16, 2012·The Journal of Chemical Physics·Zheyan TuXiangyuan Li
Sep 27, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Sebastian HöfenerLucas Visscher
Sep 21, 2013·Physical Chemistry Chemical Physics : PCCP·Zhifan Wang, Fan Wang
Nov 20, 2015·Journal of Chemical Theory and Computation·Zhifan WangFan Wang
Sep 11, 2012·Journal of Chemical Theory and Computation·Zoltán PillióPéter G Szalay
Jan 1, 2008·Journal of Chemical Theory and Computation·Michael E HardingAlexander A Auer
Oct 14, 2008·Journal of Chemical Theory and Computation·Tomasz Janowski, Peter Pulay
Jul 1, 2007·Journal of Chemical Theory and Computation·Tomasz JanowskiPeter Pulay
Mar 24, 2016·The Journal of Chemical Physics·Joshua H BarabanJohn F Stanton
Jan 22, 2018·The Journal of Chemical Physics·Junzi LiuLan Cheng
Aug 4, 2018·Physical Chemistry Chemical Physics : PCCP·Chetana Badala ViswanathaChristof Hättig

❮ Previous
Next ❯

Citations

Apr 10, 2020·The Journal of Chemical Physics·Hewang ZhaoFan Wang
Jun 9, 2020·The Journal of Chemical Physics·Devin A MatthewsJohn F Stanton
Dec 10, 2020·The Journal of Chemical Physics·Minggang GuoFan Wang
May 5, 2021·Journal of Chemical Theory and Computation·Loïc HalbertAndré Severo Pereira Gomes
Oct 17, 2019·Journal of Chemical Theory and Computation·Lauren N KouliasXiaosong Li
Jul 24, 2020·The Journal of Physical Chemistry. a·Gaoxiang LiuKit H Bowen

❮ 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.