Accuracy and efficiency of atomic basis set methods versus plane wave calculations with ultrasoft pseudopotentials for DNA base molecules

2005 ◽  
Vol 26 (6) ◽  
pp. 599-605 ◽  
Author(s):  
Peter Pulay ◽  
Svein Saebo ◽  
Massimo Malagoli ◽  
Jon Baker
Keyword(s):  
Plane Wave ◽  
Basis Set ◽  
Dna Base ◽  
Versus Plane

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
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