TY - JOUR
T1 - Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique
AU - Romero, Jonathan
AU - Charry, Jorge A.
AU - Nakai, Hiromi
AU - Reyes, Andres
N1 - Funding Information:
We gratefully acknowledge Prof. Roberto Flores-Moreno (Universidad de Guadalajara) for providing us with the geometries employed in the assessment of the methods presented on Table 1 . This Letter was supported by Universidad Nacional de Colombia (Grant QUIPU 201010018545 ) and the competitive funding for team-based basic researches for Creation of Innovative Functions of Intelligent Materials on the Basis of the Element Strategy from CREST, Japan Science and Technology (JST) Agency .
PY - 2014/1/20
Y1 - 2014/1/20
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2013.11.013
DO - 10.1016/j.cplett.2013.11.013
M3 - Article
AN - SCOPUS:84889071400
VL - 591
SP - 82
EP - 87
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -