Implementation: using the plane wave basis set

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

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set

2011 ◽  
Vol 7 (9) ◽  
pp. 2780-2785 ◽  
Author(s):  
Andreas Grüneis ◽  
George H. Booth ◽  
Martijn Marsman ◽  
James Spencer ◽  
Ali Alavi ◽  
...  
Keyword(s):  
Wave Function ◽  
Plane Wave ◽  
Basis Set ◽  
Natural Orbitals

Magnetic Properties of Mn Doped NiO

2008 ◽  
Vol 55-57 ◽  
pp. 857-860 ◽  
Author(s):  
Ekaphan Swatsitang ◽  
A. Pimsawat
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Plane Wave ◽  
Density Functional ◽  
Program Package ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Mn Doped

ABINIT program package based on Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) and plane wave basis set are used to calculate the magnetic properties of Mn doped NiO. It was found that the magnetic properties of Mn doped NiO were changed from anti-ferromagnetic (pure NiO) to ferromagnetism. Increasing the concentrations of Mn, the magnetization of Mn doped NiO were increased (Ni31MnO32 = 66.69 µB, Ni30Mn2O32 = 69.59 µB and Ni29Mn3O32 = 72.42 µB).

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 CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

2007 ◽  
Vol 76 (19) ◽  
Author(s):  
Alessandro Stroppa ◽  
Konstantinos Termentzidis ◽  
Joachim Paier ◽  
Georg Kresse ◽  
Jürgen Hafner
Keyword(s):  
Plane Wave ◽  
Metal Surfaces ◽  
Co Adsorption ◽  
Basis Set ◽  
Functional Study ◽  
Hybrid Functional
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