scholarly journals Response to “Comment on ‘Uncertainties in scaling factors for ab initio vibrational zero-point energies’ and ‘Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional’” [J. Chem. Phys. 134, 167101 (2011)]

2011 ◽  
Vol 134 (16) ◽  
pp. 167102 ◽  
Author(s):  
Karl K. Irikura ◽  
Russell D. Johnson ◽  
Raghu N. Kacker ◽  
Rüdiger Kessel
Keyword(s):  
Ab Initio ◽  
Zero Point ◽  
Chem Phys ◽  
Hybrid Functional ◽  
Scaling Factors ◽  
Calibration Sets

Calibration sets and the accuracy of vibrational scaling factors: A case study with the X3LYP hybrid functional

2010 ◽  
Vol 133 (11) ◽  
pp. 114109 ◽  
Author(s):  
Filipe Teixeira ◽  
André Melo ◽  
M. Natália D. S. Cordeiro
Keyword(s):  
Hybrid Functional ◽  
Scaling Factors ◽  
Calibration Sets

Erratum: “Uncertainties in scaling factors for ab initio vibrational zero-point energies” [J. Chem. Phys. 130, 114102 (2009)]

2009 ◽  
Vol 131 (16) ◽  
pp. 169902 ◽  
Author(s):  
Karl K. Irikura ◽  
Russell D. Johnson ◽  
Raghu N. Kacker ◽  
Rüdiger Kessel
Keyword(s):  
Ab Initio ◽  
Zero Point ◽  
Chem Phys ◽  
Scaling Factors

Zero point corrections and entropy effect on ab-initio equation-of-state: A case study on bulk titanium

2010 ◽  
Vol 71 (9) ◽  
pp. 1206-1212 ◽  
Author(s):  
Bertrand Sitamtze Youmbi ◽  
Serge Zekeng ◽  
Samuel Domngang
Keyword(s):  
Equation Of State ◽  
Ab Initio ◽  
Zero Point ◽  
Entropy Effect

Comment on “Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study” by M.-M. Li, J.-F. Li, H.-C. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338

2016 ◽  
Vol 18 (22) ◽  
pp. 15456-15457 ◽  
Author(s):  
Manuel Díaz-Tinoco ◽  
J. V. Ortiz
Keyword(s):  
Green Function ◽  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
Chem Phys ◽  
Coupled Cluster ◽  
High Level ◽  
Outer Valence ◽  
Phys Chem Chem Phys

The Outer Valence Green Function (OVGF) and coupled-cluster singles and doubles plus approximate triples, or CCSD(T), methods yield similar results for the vertical detachment energies of superhalides.

Ab-Initio Modeling of the Resistance Switching Mechanism in RRAM Devices: Case Study of Hafnium Oxide (HfO2)

2012 ◽  
Vol 1430 ◽  
Author(s):  
Dan Duncan ◽  
Blanka Magyari-Kope ◽  
Yoshio Nishi
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Hafnium Oxide ◽  
Density Functional ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Electronic Interactions ◽  
Hybrid Functionals ◽  
Electronic And Structural Properties

ABSTRACTThe structures and energies of stoichiometric and oxygen-deficient monoclinic HfO2 were calculated using density functional theory. The electronic interactions in HfO2 were calculated using the LDA+U and GGA+U formalisms, where on-site Coulomb corrections were applied to the 5d electrons of hafnium (Ud) and the 2p electrons of oxygen (Up). Properties calculated using these techniques are compared to results obtained from LDA, GGA, hybrid functionals, and experiment. Ultimately, we show that LDA+Ud+Up and GGA+Ud+Up calculations of HfO2’s electronic and structural properties achieve a level of accuracy on par with much more computationally demanding hybrid functional techniques, such as PBE0 and HSE06.

Sign in / Sign up

Export Citation Format

Share Document