Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method

2020 ◽  
Vol 120 (16) ◽  
Author(s):  
Hiroki Sakagami ◽  
Masanori Tachikawa ◽  
Takayoshi Ishimoto
Keyword(s):  
Plane Wave ◽  
Basis Set ◽  
Absorption Properties ◽  
Hydrogen Deuterium

scholarly journals Pyran-Squaraine as Photosensitizers for Dye-Sensitized Solar Cells: DFT/TDDFT Study of the Electronic Structures and Absorption Properties

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Reda M. El-Shishtawy ◽  
Shaaban A. Elroby ◽  
Abdullah M. Asiri ◽  
Rifaat H. Hilal
Keyword(s):  
Solar Cells ◽  
Dye Sensitized Solar Cells ◽  
Nbo Analysis ◽  
Basis Set ◽  
Absorption Properties ◽  
Charge Delocalization ◽  
Squaraine Dyes ◽  
Dye Sensitized ◽  
Donor Acceptor ◽  
Sensitized Solar Cells

In an effort to provide, assess, and evaluate a theoretical approach which enables designing efficient donor-acceptor dye systems, the electronic structure and optical properties of pyran-squaraine as donor-acceptor dyes used in dye-sensitized solar cells were investigated. Ground state properties have been computed at the B3LYP/6-31+G**level of theory. The long-range corrected density functionals CAM-B3LYP, PBEPBE, PBE1PBE (PBE0), and TPSSH with 6-311++G**were employed to examine absorption properties of the studied dyes. In an extensive comparison between experimental results and ab initio benchmark calculations, the TPSSH functional with 6-311++G**basis set was found to be the most appropriate in describing the electronic properties for the studied pyran and squaraine dyes. Natural transition orbitals (NTO), frontier molecular orbitals (FMO), LUMO, HOMO, and energy gaps, of these dyes, have been analyzed to show their effect on the process of electron injection and dye regeneration. Interaction between HOMO and LUMO of pyran and squaraine dyes was investigated to understand the recombination process and charge-transfer process involving these dyes. Additionally, we performed natural bond orbital (NBO) analysis to investigate the role of charge delocalization and hyperconjugative interactions in the stability of the molecule.

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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