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Stochastic evaluation of second-order Dyson self-energies
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10.1063/1.4801862
/content/aip/journal/jcp/138/16/10.1063/1.4801862
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801862

Figures

Image of FIG. 1.
FIG. 1.

Goldstone diagrams for the second-order corrections to the energy (A and B) and self-energy (C through F).

Image of FIG. 2.
FIG. 2.

The errors in (in mE h) for HOMO and LUMO of N2 evaluated by MC-MP2/6-31G** (frozen core) as a function of the number of MC steps.

Image of FIG. 3.
FIG. 3.

(in E h) of occupied orbitals of H2O evaluated by MC-MP2/6-31G** (frozen core) as a function of the number of MC steps.

Image of FIG. 4.
FIG. 4.

The same as Fig. 3 , but for virtual orbitals.

Image of FIG. 5.
FIG. 5.

The CPU time (in s) spent by the MC-MP2 (N = 108) calculations as a function of the number of MO's (m). The dashed line and curve are linear and quadratic functions of m to guide the eyes. The plot for O2 is indistinguishable from that of N2.

Tables

Generic image for table
Table I.

The second-order Dyson self-energies (in E h) for HOMO and LUMO of various molecules evaluated by the conventional and MC methods of MP2/6-31G** (frozen core).

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/content/aip/journal/jcp/138/16/10.1063/1.4801862
2013-04-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Stochastic evaluation of second-order Dyson self-energies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801862
10.1063/1.4801862
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