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
Link To Document :
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