L1-regularisation of the coupled-cluster solutions

Vladimir V. Ivanov, Mykhailo I. Berdnyk, Ludwik Adamowicz

Research output: Contribution to journalArticle

Abstract

It is demonstrated that the inclusion of the L1-norm of the amplitude vector in the coupled-cluster (CC) equations enables to formulate different levels of approximation of the CC model. By using L1-regularised CC theories (L1-CCD, L1-CCSD), the importance of different excited configurations is investigated. The examples of the application of the L1-regularised CC method shown include both the nonempirical and semiempirical levels of the CC theory.

Original languageEnglish (US)
Pages (from-to)1-11
Number of pages11
JournalMolecular Physics
DOIs
StateAccepted/In press - Aug 1 2017

Fingerprint

Charge coupled devices
norms
charge coupled devices
inclusions
configurations
approximation

Keywords

  • coupled-cluster theory
  • L-regularisation

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

L1-regularisation of the coupled-cluster solutions. / Ivanov, Vladimir V.; Berdnyk, Mykhailo I.; Adamowicz, Ludwik.

In: Molecular Physics, 01.08.2017, p. 1-11.

Research output: Contribution to journalArticle

Ivanov, Vladimir V. ; Berdnyk, Mykhailo I. ; Adamowicz, Ludwik. / L1-regularisation of the coupled-cluster solutions. In: Molecular Physics. 2017 ; pp. 1-11.
@article{f27f308930504c3cb16a8a7a5893e081,
title = "L1-regularisation of the coupled-cluster solutions",
abstract = "It is demonstrated that the inclusion of the L1-norm of the amplitude vector in the coupled-cluster (CC) equations enables to formulate different levels of approximation of the CC model. By using L1-regularised CC theories (L1-CCD, L1-CCSD), the importance of different excited configurations is investigated. The examples of the application of the L1-regularised CC method shown include both the nonempirical and semiempirical levels of the CC theory.",
keywords = "coupled-cluster theory, L-regularisation",
author = "Ivanov, {Vladimir V.} and Berdnyk, {Mykhailo I.} and Ludwik Adamowicz",
year = "2017",
month = "8",
day = "1",
doi = "10.1080/00268976.2017.1359345",
language = "English (US)",
pages = "1--11",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",

}

TY - JOUR

T1 - L1-regularisation of the coupled-cluster solutions

AU - Ivanov, Vladimir V.

AU - Berdnyk, Mykhailo I.

AU - Adamowicz, Ludwik

PY - 2017/8/1

Y1 - 2017/8/1

N2 - It is demonstrated that the inclusion of the L1-norm of the amplitude vector in the coupled-cluster (CC) equations enables to formulate different levels of approximation of the CC model. By using L1-regularised CC theories (L1-CCD, L1-CCSD), the importance of different excited configurations is investigated. The examples of the application of the L1-regularised CC method shown include both the nonempirical and semiempirical levels of the CC theory.

AB - It is demonstrated that the inclusion of the L1-norm of the amplitude vector in the coupled-cluster (CC) equations enables to formulate different levels of approximation of the CC model. By using L1-regularised CC theories (L1-CCD, L1-CCSD), the importance of different excited configurations is investigated. The examples of the application of the L1-regularised CC method shown include both the nonempirical and semiempirical levels of the CC theory.

KW - coupled-cluster theory

KW - L-regularisation

UR - http://www.scopus.com/inward/record.url?scp=85026888318&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85026888318&partnerID=8YFLogxK

U2 - 10.1080/00268976.2017.1359345

DO - 10.1080/00268976.2017.1359345

M3 - Article

AN - SCOPUS:85026888318

SP - 1

EP - 11

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

ER -