Comparison of low-order multireference many-body perturbation theories

Rajat K. Chaudhuri, Karl F. Freed, Gabriel Hose, Piotr Piecuch, Karol Kowalski, Marta Włoch, Sudip Chattopadhyay, Debashis Mukherjee, Z. Rolik, A. Szabados, Gábor Tóth, P. Surján

Research output: Contribution to journalArticle

54 Citations (Scopus)

Abstract

Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H2, BeH2, CH2, and SiH2 systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (Hv) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work.

Original languageEnglish
Article number134105
JournalThe Journal of Chemical Physics
Volume122
Issue number13
DOIs
Publication statusPublished - 2005

Fingerprint

perturbation theory
Hamiltonians
configuration interaction
Excited states
valence
approximation
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Chaudhuri, R. K., Freed, K. F., Hose, G., Piecuch, P., Kowalski, K., Włoch, M., ... Surján, P. (2005). Comparison of low-order multireference many-body perturbation theories. The Journal of Chemical Physics, 122(13), [134105]. https://doi.org/10.1063/1.1863912

Comparison of low-order multireference many-body perturbation theories. / Chaudhuri, Rajat K.; Freed, Karl F.; Hose, Gabriel; Piecuch, Piotr; Kowalski, Karol; Włoch, Marta; Chattopadhyay, Sudip; Mukherjee, Debashis; Rolik, Z.; Szabados, A.; Tóth, Gábor; Surján, P.

In: The Journal of Chemical Physics, Vol. 122, No. 13, 134105, 2005.

Research output: Contribution to journalArticle

Chaudhuri, RK, Freed, KF, Hose, G, Piecuch, P, Kowalski, K, Włoch, M, Chattopadhyay, S, Mukherjee, D, Rolik, Z, Szabados, A, Tóth, G & Surján, P 2005, 'Comparison of low-order multireference many-body perturbation theories', The Journal of Chemical Physics, vol. 122, no. 13, 134105. https://doi.org/10.1063/1.1863912
Chaudhuri RK, Freed KF, Hose G, Piecuch P, Kowalski K, Włoch M et al. Comparison of low-order multireference many-body perturbation theories. The Journal of Chemical Physics. 2005;122(13). 134105. https://doi.org/10.1063/1.1863912
Chaudhuri, Rajat K. ; Freed, Karl F. ; Hose, Gabriel ; Piecuch, Piotr ; Kowalski, Karol ; Włoch, Marta ; Chattopadhyay, Sudip ; Mukherjee, Debashis ; Rolik, Z. ; Szabados, A. ; Tóth, Gábor ; Surján, P. / Comparison of low-order multireference many-body perturbation theories. In: The Journal of Chemical Physics. 2005 ; Vol. 122, No. 13.
@article{9974fdcebebb45a8862901718d7a0c28,
title = "Comparison of low-order multireference many-body perturbation theories",
abstract = "Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H2, BeH2, CH2, and SiH2 systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (Hv) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work.",
author = "Chaudhuri, {Rajat K.} and Freed, {Karl F.} and Gabriel Hose and Piotr Piecuch and Karol Kowalski and Marta Włoch and Sudip Chattopadhyay and Debashis Mukherjee and Z. Rolik and A. Szabados and G{\'a}bor T{\'o}th and P. Surj{\'a}n",
year = "2005",
doi = "10.1063/1.1863912",
language = "English",
volume = "122",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "13",

}

TY - JOUR

T1 - Comparison of low-order multireference many-body perturbation theories

AU - Chaudhuri, Rajat K.

AU - Freed, Karl F.

AU - Hose, Gabriel

AU - Piecuch, Piotr

AU - Kowalski, Karol

AU - Włoch, Marta

AU - Chattopadhyay, Sudip

AU - Mukherjee, Debashis

AU - Rolik, Z.

AU - Szabados, A.

AU - Tóth, Gábor

AU - Surján, P.

PY - 2005

Y1 - 2005

N2 - Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H2, BeH2, CH2, and SiH2 systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (Hv) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work.

AB - Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H2, BeH2, CH2, and SiH2 systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (Hv) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work.

UR - http://www.scopus.com/inward/record.url?scp=24144454198&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=24144454198&partnerID=8YFLogxK

U2 - 10.1063/1.1863912

DO - 10.1063/1.1863912

M3 - Article

AN - SCOPUS:24144454198

VL - 122

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 13

M1 - 134105

ER -