Benchmarking the performance of plane-wave vs. localized orbital basis set methods in DFT modeling of metal surface: a case study for Fe-(110)

2018 ◽  
Vol 29 ◽  
pp. 163-167
Author(s):  
Kapil Adhikari ◽  
Aurab Chakrabarty ◽  
Othmane Bouhali ◽  
Normand Mousseau ◽  
Charlotte S. Becquart ◽  
...  
Keyword(s):  
Plane Wave ◽  
Metal Surface ◽  
Basis Set ◽  
Orbital Basis ◽  
Dft Modeling ◽  
Localized Orbital

scholarly journals Case Study in a Conceptual DFT Investigation of New Corrosion Inhibitor

2021 ◽  
Vol 11 (4) ◽  
pp. 4007-4015
Keyword(s):  
Molecular Orbital ◽  
Density Functional ◽  
Basis Set ◽  
Functional Theory ◽  
Dft Modeling ◽  
Highest Occupied Molecular Orbital ◽  
The Density Functional Theory ◽  
Modeling Techniques ◽  
Lowest Unoccupied Molecular Orbital

Inhibition efficiency of thiosemicarbazide derivative, namely 4-ethyl-1-(4-oxo-4-phenylbutanoyl)thiosemicarbazide (EOPT) on corrosion of mild steel, was investigated utilizing the density functional theory (DFT) modeling techniques in the aqueous phase. Chemical parameters at the quantum level, such as energies of highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), dipole moment (µ), absolute electronegativity (χ), global hardness (η), softness (σ), and the fraction of electrons transferred (∆N) have been determined at the B3LYP level of theory with 6-31G (d, p) basis set.

Projection of spin density in the paired orbital basis set

2021 ◽  
Vol 62 (7) ◽  
Author(s):  
Д.А. Овчинников ◽  
И.Л. Зильберберг ◽  
С.Ф. Рузанкин
Keyword(s):  
Spin Density ◽  
Basis Set ◽  
Orbital Basis

Implementation: using the plane wave basis set

2010 ◽  
pp. 85-135
Author(s):  
Dominik Marx ◽  
Jurg Hutter
Keyword(s):  
Plane Wave ◽  
Basis Set
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