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Vienna Ab initio Simulation Package

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

Related topics

11 relations
Ab initio quantum chemistry methodsBasis set (chemistry)CASTEPCoupled cluster

Broader (1)

Computational physics

Papers overview

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2015
2015
Liquid Crystal (8CB) Molecular Adsorption on Lithium Niobate Z-Cut Surfaces
Density functional theory is used to study the adsorption of 4′-n-octyl-4-cyanobiphenyl (8CB) liquid crystal molecules on the… 
2013
2013
A Mechanistic Study of Graphene Fluorination
We describe the mechanism of graphene fluorination by XeF2, calculated here by a periodic plane-wave DFT. We find that the… 
2013
2013
Memory Effects on Iron Oxide Filled Carbon Nanotubes
In this Licentiate Thesis, the properties and effects of iron and iron oxide filled carbon nanotube (Fe-CNT) memories are… 
2012
2012
Mapping the shape and phase of palladium nanocatalysts
Understanding the size, shape and morphological transformations that may occur under different temperature conditions is vital to… 
2010
2010
Finite-size modelling of electrodes for quantum transport calculations using k-space ab initio techniques
2007
2007
Voltage Space Vector Control System of Vienna Rectifier I
Theoretical background of control method for Vienna rectifier I has been presented in the paper. Proposed method involves space… 
Highly Cited
2006
Highly Cited
2006
Self-catalyzed hydrogenation and dihydrogen adsorption on titanium carbide nanoparticles
2006
2006
Local structures and electronic structures of Hf ? O ? N thin films: x‐ray absorption fine structure study and first‐principles calculations
The local structures of Hf–O–N thin films were analyzed using an extended x-ray absorption fine structure (EXAFS) study of the Hf… 
2001
2001
Ab initio density functional study of phase stability and noncollinear magnetism in Mn
The crystalline and magnetic structures of all known polymorphs of Mn have been investigated using generalized spin-density… 
1998
1998
A tight-binding molecular dynamics study of NimSin binary clusters
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