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Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior

Brecht Verstichel UGent, Helen van Aggelen UGent, Dimitri Van Neck UGent, Paul W Ayers and Patrick Bultinck UGent (2010) JOURNAL OF CHEMICAL PHYSICS. 132(11).
abstract
A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P,Q,G) or even three-index (T-1,T-2) conditions [H. Van Aggelen , Phys. Chem. Chem. Phys. 11, 5558 (2009)]. Heteronuclear molecules tend to dissociate into fractionally charged atoms. In this paper we introduce a general class of N-representability conditions, called subsystem constraints, and show that they cure the dissociation problem at little additional computational cost. As a numerical example the singlet potential energy surface of Be B+ is studied. The extension to polyatomic molecules, where more subsystem choices can be identified, is also discussed.
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
LINEAR INEQUALITIES, MOLECULES, positive ions, excited states, dissociation energies, beryllium compounds, FUNCTIONAL THEORY, potential energy surfaces, ATOMS, variational techniques, NUMBER
journal title
JOURNAL OF CHEMICAL PHYSICS
J. Chem. Phys.
volume
132
issue
11
article_number
114113
pages
6 pages
Web of Science type
Article
Web of Science id
000275825500018
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
2.92 (2010)
JCR rank
6/31 (2010)
JCR quartile
1 (2010)
ISSN
0021-9606
DOI
10.1063/1.3354911
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
923011
handle
http://hdl.handle.net/1854/LU-923011
date created
2010-04-11 17:29:08
date last changed
2013-09-17 10:49:18
@article{923011,
  abstract     = {A previous study of diatomic molecules revealed that variational second-order density matrix theory has serious problems in the dissociation limit when the N-representability is imposed at the level of the usual two-index (P,Q,G) or even three-index (T-1,T-2) conditions [H. Van Aggelen , Phys. Chem. Chem. Phys. 11, 5558 (2009)]. Heteronuclear molecules tend to dissociate into fractionally charged atoms. In this paper we introduce a general class of N-representability conditions, called subsystem constraints, and show that they cure the dissociation problem at little additional computational cost. As a numerical example the singlet potential energy surface of Be B+ is studied. The extension to polyatomic molecules, where more subsystem choices can be identified, is also discussed.},
  articleno    = {114113},
  author       = {Verstichel, Brecht and van Aggelen, Helen and Van Neck, Dimitri and Ayers, Paul W and Bultinck, Patrick},
  issn         = {0021-9606},
  journal      = {JOURNAL OF CHEMICAL PHYSICS},
  keyword      = {LINEAR INEQUALITIES,MOLECULES,positive ions,excited states,dissociation energies,beryllium compounds,FUNCTIONAL THEORY,potential energy surfaces,ATOMS,variational techniques,NUMBER},
  language     = {eng},
  number       = {11},
  pages        = {6},
  title        = {Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior},
  url          = {http://dx.doi.org/10.1063/1.3354911},
  volume       = {132},
  year         = {2010},
}

Chicago
Verstichel, Brecht, Helen van Aggelen, Dimitri Van Neck, Paul W Ayers, and Patrick Bultinck. 2010. “Subsystem Constraints in Variational Second Order Density Matrix Optimization: Curing the Dissociative Behavior.” Journal of Chemical Physics 132 (11).
APA
Verstichel, B., van Aggelen, H., Van Neck, D., Ayers, P. W., & Bultinck, P. (2010). Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior. JOURNAL OF CHEMICAL PHYSICS, 132(11).
Vancouver
1.
Verstichel B, van Aggelen H, Van Neck D, Ayers PW, Bultinck P. Subsystem constraints in variational second order density matrix optimization: curing the dissociative behavior. JOURNAL OF CHEMICAL PHYSICS. 2010;132(11).
MLA
Verstichel, Brecht, Helen van Aggelen, Dimitri Van Neck, et al. “Subsystem Constraints in Variational Second Order Density Matrix Optimization: Curing the Dissociative Behavior.” JOURNAL OF CHEMICAL PHYSICS 132.11 (2010): n. pag. Print.