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WIEN2k
The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full…
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Related topics
Related topics
7 relations
Basis set (chemistry)
Computer program
Density functional theory
Fortran
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Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
The Electronic and Magnetic Properties of New Full-Heusler Compounds: M2IrSi (M=Ti, Cr and Mn)
Z. Merdan
,
E. G. Özdemir
2018
Corpus ID: 54760328
The half-metallic properties of M 2 IrSi (M=Ti, Cr and Mn) full-Heusler compounds are studied within the framework of Density…
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2017
2017
First-Principles Study on Electronic and Optical Properties of Copper-Based Chalcogenide Photovoltaic Materials
Rongzhen Chen
2017
Corpus ID: 136206648
To accelerate environmentally friendly thin film photovoltaic (PV) technologies, copper-based chalcogenides are attractive as…
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2016
2016
Applicability of the DFT Augmented Symmetry Approach to Simulations of the Chromium-based Rings: Cross-validation Using the PBE Functional
M. Wojciechowski
,
B. Brzostowski
,
G. Kamieniarz
2016
Corpus ID: 67812369
We present comprehensive convergence and accuracy tests for predictions of the augmented symmetry approach suggested to reduce…
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2012
2012
Cray Cluster Compatibility Mode on Hopper
Zhengji Zhao
,
K. Antypas
2012
Corpus ID: 174797373
Cluster Compatibility Mode (CCM) is a Cray software solution that provides services needed to run most cluster-based independent…
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2011
2011
Asian Economic and Social Society The effect of Hubbard potential on effective mass of carriers in doped Indium oxide
Rahnamaye Aliabad
2011
Corpus ID: 9037317
2011
2011
Расчет оптических свойств кристаллов тартратов ряда металлов в программах WIEN2k и abinit
Гажулина Анастасия Петровна
,
Иванов Николай Юрьевич
,
Марычев Михаил Олегович
2011
Corpus ID: 92039632
Results of theoretical studies are presented of linear and nonlinear optical properties of some metal tartrate crystals using DFT…
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2011
2011
Tunneling Magnetoresistance of FeCo/MgO/FeCo Magnetic Tunnel Junctions
V. Sóti
2011
Corpus ID: 55115650
In this paper, tunneling magnetoresistance (TMR) of FeCo/MgO/FeCo magnetic tunnel junction (MTJ) is calculated theoretically…
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Review
2009
Review
2009
Materials science with WIEN2k: accuracy, efficiency and new features
P. Blaha
2009
Corpus ID: 139947350
I will start out with a brief review on the APW+lo method [1] as implemented in our WIEN2k code [2]. Recently, several new (meta…
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2007
2007
The WIEN2k application-plugin for W2GRID
Johannes Schweifer
,
P. Blaha
,
K. Schwarz
2007
Corpus ID: 15951102
Complex scientific applications need vast computational resources and are therefore increasingly used in a distributed computing…
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2005
2005
From crystal structure to properties of solids with the grid-enabled WIEN 2 k
K. Schwarz
,
P. Blaha
,
Johannes Schweifer
2005
Corpus ID: 18039409
WIEN2k, a widely used application in materials science, is taken as a representative example for grid computing. The electronic…
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