Barrier Heights of BH76 Database with PZ-SIC and Locally-scaled Self Interaction Correction Methods
ORAL
Abstract
We investigate the performance of the Perdew-Zunger (PZ) self-interaction correction (SIC) method and recent locally scaled SIC (LSIC) method[1] for predicting barrier heights in chemical reactions using the BH76 database. Self-interaction error (SIE) is pronounced when molecules or solids are not in equilibrium, such as when chemical bonds are stretched or broken during chemical reactions. We determine the SIC using Fermi-Löwdin orbitals[2]. We find that removing SIE using the PZ-SIC energy functional in the FLO-SIC framework reduces the overall errors, but in PZ-SIC-LSDA the barriers are still too small compared to reference values. Applying LSIC-LSDA improves the barrier heights in almost every case resulting in better agreement with experiment and the accurate reference values from the higher-level calculations.
[1] Zope et al., J. Chem. Phys., 151, 214108, (2019).
[2] Pederson et al., J. Chem. Phys., 140, 121103 (2014).
[1] Zope et al., J. Chem. Phys., 151, 214108, (2019).
[2] Pederson et al., J. Chem. Phys., 140, 121103 (2014).
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Presenters
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Prakash Mishra
University of Texas at El Paso
Authors
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Prakash Mishra
University of Texas at El Paso
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Yoh Yamamoto
University of Texas at El Paso, Physics, University of Texas at El Paso
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Koblar Jackson
Central Michigan University, Central Michigan Univ, Physics, Central Michingan University
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Tunna Baruah
University of Texas at El Paso, Physics, University of Texas, El Paso, Physics, University of Texas at El Paso
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Rajendra R Zope
University of Texas at El Paso, Physics, University of Texas, El Paso, University of Texas, El Paso, Physics, University of Texas at El Paso