FAQ

Vienna Ab initio Simulation Package

Known as: Vienna Ab initio Software Package, Vienna Ab-initio Simulation Package, Vienna Ab-initio Software Package 
The Vienna Ab-initio Simulation Package, better known as VASP, is a package for performing ab initio quantum mechanical molecular dynamics (MD) using… (More)
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Topic mentions per year

Topic mentions per year

1999-2017
012319992017

Related topics

Related topics

11 relations
Ab initio quantum chemistry methodsBasis setCASTEPCoupled cluster
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Broader (1)

Computational physics

Related mentions per year

Related mentions per year

1950-2018
1960198020002020
Vienna Ab initio Simulation Package
Molecular dynamics
Density functional theory
Ab initio quantum chemistry methods
Basis set
Hybrid functional

Papers overview

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2017
2017
Comparison of basis sets for efficient Ab-initio modeling of semiconductors
Germanium faces several technological hurdles in replacing silicon and fulfilling its promise as an alternate channel material… (More)
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2014
2014
Ab - Initio Study of Magnetic and Electronic Properties of Co / Ni Substituted Li 2
Using the ab-initio calculations based on the density functional theory (DFT), we have studied the magnetic and electronic… (More)
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2013
2013
AB InItIo Study of C14 LAveS phASeS In fe-BASed SySteMS
  • J. pavlůa, M. Šoba
  • 2013
Structural properties and energetics of Fe-based C14 Laves phases at various compositions (i.e. Fe2Fe, Fe2X, X2Fe, X2X, where X… (More)
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2012
2012
Impact of Strong Correlation Effect on Adsorption Structure and Magnetic Moments
The first-principles calculations are performed based on the density functional theory (DFT) [1] with generalized gradient… (More)
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2012
2012
Accelerating VASP electronic structure calculations using graphic processing units
We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We… (More)
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2011
2011
First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material
The continued drive for high performance lithium batteries has imposed stricter requirements on the electrolyte materials. Solid… (More)
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Review
2010
Review
2010
Finite-size modelling of electrodes for quantum transport calculations using k-space ab initio techniques
Article history: Received 26 October 2009 Accepted 2 December 2009 We present an efficient and easy-to-use numerical treatment to… (More)
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2007
2007
New Insights in the Modification of the Work Function of Cathode Materials due to Thin Surface Coatings using Ab-initio Modelling
The changes in the work function upon adsorption of coating layers on materials utilized in both field and thermionic emission… (More)
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2004
2004
Ab Initio Study of Ideal Shear Strength
Ideal strength, which can be defined as the stress necessary to induce permanent deformation in a material without prior… (More)
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1999
1999
The melting curve of iron at the pressures of the Earth's core from ab initio calculations
The solid inner core of the Earth and the liquid outer core consist mainly of iron so that knowledge of the high-pressure… (More)
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