scholarly journals Iterative diagonalization of the non-Hermitian transcorrelated Hamiltonian using a plane-wave basis set: Application to sp-electron systems with deep core states

2016 ◽  
Vol 144 (10) ◽  
pp. 104109 ◽  
Author(s):  
Masayuki Ochi ◽  
Yoshiyuki Yamamoto ◽  
Ryotaro Arita ◽  
Shinji Tsuneyuki
Keyword(s):  
Plane Wave ◽  
Basis Set ◽  
Electron Systems

The incomplete basis‐set problem. V. Application of CIBS to many‐electron systems

1982 ◽  
Vol 77 (6) ◽  
pp. 3068-3080 ◽  
Author(s):  
Keith McDowell ◽  
Lynn Lewis
Keyword(s):  
Basis Set ◽  
Electron Systems

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).

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