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Variational energy functionals of the Green function tested on molecules

Dahlen, Nils-Erik LU ; Van Leeuwen, R and von Barth, Ulf LU (2005) In International Journal of Quantum Chemistry 101(5). p.512-519
Abstract
It was recently proposed to use variational functionals based on manybody perturbation theory for the calculation of the total energies of many-electron systems. The accuracy of such functionals depends on the degree of sophistication of the underlying perturbation expansions. The energy functionals are variational in the sense that they can be evaluated at rather crude approximations to their independent variables which are the one-electron Green function, or the one-electron Green function and the dynamically screened electron interaction. The functionals were previously applied to the electron gas and shown to be extraordinarily accurate already at the level of the so-called GW approximation (GWA). In the current work we have tested the... (More)
It was recently proposed to use variational functionals based on manybody perturbation theory for the calculation of the total energies of many-electron systems. The accuracy of such functionals depends on the degree of sophistication of the underlying perturbation expansions. The energy functionals are variational in the sense that they can be evaluated at rather crude approximations to their independent variables which are the one-electron Green function, or the one-electron Green function and the dynamically screened electron interaction. The functionals were previously applied to the electron gas and shown to be extraordinarily accurate already at the level of the so-called GW approximation (GWA). In the current work we have tested the functional due to Luttinger and Ward, which is a functional of the Green function. Using density functional theory (DFT) and Hartree-Fock Green functions as input variables, we have calculated total energies of diatomic molecules at the level of the GWA as well as with second-order exchange effects included. We will also discuss various other variational energy functionals, including DFT orbital functionals based on many-body perturbation theory. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
variational energy functions, Luttinger-Ward functional, Green's functions, many-body perturbation, orbital functions, theory
in
International Journal of Quantum Chemistry
volume
101
issue
5
pages
512 - 519
publisher
John Wiley & Sons
external identifiers
  • wos:000226699400005
  • scopus:13844255735
ISSN
0020-7608
DOI
10.1002/qua.20306
language
English
LU publication?
yes
id
67406d37-a917-4db5-a948-c7acd1f5a9cf (old id 254870)
date added to LUP
2007-09-21 10:46:32
date last changed
2017-01-01 05:01:34
@article{67406d37-a917-4db5-a948-c7acd1f5a9cf,
  abstract     = {It was recently proposed to use variational functionals based on manybody perturbation theory for the calculation of the total energies of many-electron systems. The accuracy of such functionals depends on the degree of sophistication of the underlying perturbation expansions. The energy functionals are variational in the sense that they can be evaluated at rather crude approximations to their independent variables which are the one-electron Green function, or the one-electron Green function and the dynamically screened electron interaction. The functionals were previously applied to the electron gas and shown to be extraordinarily accurate already at the level of the so-called GW approximation (GWA). In the current work we have tested the functional due to Luttinger and Ward, which is a functional of the Green function. Using density functional theory (DFT) and Hartree-Fock Green functions as input variables, we have calculated total energies of diatomic molecules at the level of the GWA as well as with second-order exchange effects included. We will also discuss various other variational energy functionals, including DFT orbital functionals based on many-body perturbation theory.},
  author       = {Dahlen, Nils-Erik and Van Leeuwen, R and von Barth, Ulf},
  issn         = {0020-7608},
  keyword      = {variational energy functions,Luttinger-Ward functional,Green's functions,many-body perturbation,orbital functions,theory},
  language     = {eng},
  number       = {5},
  pages        = {512--519},
  publisher    = {John Wiley & Sons},
  series       = {International Journal of Quantum Chemistry},
  title        = {Variational energy functionals of the Green function tested on molecules},
  url          = {http://dx.doi.org/10.1002/qua.20306},
  volume       = {101},
  year         = {2005},
}