Parallelization of multi-reference coupled-cluster method

被引：31

作者：

Piecuch, P ^{[1
]}

Landman, JI

机构：

[1] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA

[2] Silicon Graph Inc, Farmington Hills, MI 48331 USA

来源：

PARALLEL COMPUTING | 2000年 / 26卷 / 7-8期

关键词：

multi-reference coupled-cluster method; state-universal coupled-cluster theory; shared-memory parallel systems; OpenMP directives; parallel efficiency;

D O I：

10.1016/S0167-8191(00)00019-3

中图分类号：

TP301 [理论、方法];

学科分类号：

081202 ;

摘要：

A parallel computer program performing orthogonally spin-adapted two-reference state-universal coupled-cluster calculations with singly and doubly excited clusters (SUCCSD) is described. It is demonstrated that a significant speedup of the SUCCSD calculations on shared-memory parallel systems having 16-32 CPUs can be achieved with relatively few changes in a serial code, if the OpenMP directives are used. The parallel efficiency of the SUCCSD calculations improves with the basis set. The results of parallel SUCCSD calculations for the low lying electronic states of simple quasi-degenerate molecular systems are reported. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：913 / 943

页数：31

共 50 条

[31] THE COUPLED-CLUSTER METHOD WITH A MULTICONFIGURATION REFERENCE STATE
BANERJEE, A
SIMONS, J
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1981, 19 (02) : 207 - 216
[32] Single-reference coupled cluster theory for multi-reference problems
Margraf, Johannes T.
Perera, Ajith
Lutz, Jesse J.
Bartlett, Rodney J.
JOURNAL OF CHEMICAL PHYSICS, 2017, 147 (18):
[33] Hyperfine and P, T odd properties in BiO: comparison between coupled-cluster method and multi-reference perturbation method based on a Dirac Hamiltonian
Abe, Minori
Tsutsui, Takashi
Kanamori, Hideto
Hada, Masahiko
MOLECULAR PHYSICS, 2023,
[34] The state-universal multi-reference coupled-cluster theory with perturbative description of core-virtual excitations
Kowalski, K
Piecuch, P
CHEMICAL PHYSICS LETTERS, 2001, 334 (1-3) : 89 - 98
[35] Constrained variational response to Fock-space multi-reference coupled-cluster theory: Some pilot applications
Manohar, Prashant Uday
Vaval, Nayana
Pal, Sourav
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2006, 768 (1-3): : 91 - 96
[36] Multi-reference coupled-cluster study of the potential energy surface of the hydrogen fluoride dissociation including excited states
Engels-Putzka, Anna
Hanrath, Michael
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 902 (1-3): : 59 - 65
[37] Breaking N2 triple bond:: the coupled-cluster corrected multi-reference configuration interaction description
Meissner, L
Gryniaków, J
Hubac, I
CHEMICAL PHYSICS LETTERS, 2004, 397 (1-3) : 34 - 39
[38] Proposal of multi-root multi-reference coupled cluster formalisms
Malrieu, Jean-Paul
MOLECULAR PHYSICS, 2013, 111 (16-17) : 2451 - 2462
[39] New formulations of relativistic multi-reference coupled cluster approach
Eliav, Ephraim
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B, 2006, 7A-B : 872 - 872
[40] Magnetizability of Doublet Radicals Using Fock Space Multi-reference Coupled Cluster Method
Ravichandran, Lalitha
Vaval, Nayana
Pal, Sourav
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2009, 109 (10) : 2191 - 2198

← 1 2 3 4 5 →