Title of article
Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique
Author/Authors
Romero، نويسنده , , Jonathan and Charry، نويسنده , , Jorge A. and Nakai، نويسنده , , Hiromi and Reyes، نويسنده , , Andres، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2014
Pages
6
From page
82
To page
87
Abstract
A simple modification of the quasiparticle second order electron propagator (EP2) method based on the spin-component-scaled technique is proposed. In this new approach, the second order contributions to the self-energy of same and opposite spins are scaled by empirical parameters. Comparison with EP2 and higher order approaches for different sets of molecules reveals that the cost-free spin-component-scaled technique reduces average errors of EP2 up to 51%, thereby increasing its reliability and applicability for the calculation of electron binding energies in molecular systems.
Journal title
Chemical Physics Letters
Serial Year
2014
Journal title
Chemical Physics Letters
Record number
1935957
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