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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

Semantic Scholar uses AI to extract papers important to this topic.
2018
2018
Crystal Morphology and Phase Transformation of LiAlO2: Combined Experimental and First-Principles Studies
Layered α-LiAlO2 matrix often suffers from detrimental structural and morphological changes during its lifetime, especially under… 
Review
2018
Review
2018
Navigating Glycerol Conversion Roadmap and Heterogeneous Catalyst Selection Aided by Density Functional Theory: A Review
Glycerol has been utilized in an extremely diversified manner throughout human civilization—ranging from food, to various… 
2016
2016
Concurrent magnetic and structural reconstructions at the interface of (111)-oriented La0.7Sr0.3MnO3/LaFeO3
Author(s): Hallsteinsen, I; Moreau, M; Grutter, A; Nord, M; Vullum, PE; Gilbert, DA; Bolstad, T; Grepstad, JK; Holmestad, R… 
2016
2016
(TTF)Pb2I5: A Radical Cation-Stabilized Hybrid Lead Iodide with Synergistic Optoelectronic Signatures
(TTF)Pb 2 I 5 : a Radical Cation-Stabilized Hybrid Lead Iodide with Synergistic Optoelectronic Signatures Hayden A. Evans… 
2014
2014
First-principle calculations of high-pressure phase transformations in RuC
The structural stabilities of RuC under high pressure have been studied by using first-principle calculations. Results show that… 
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… 
2010
2010
Ab initio studies of staggered Li adatoms on graphene
2007
2007
Phase stability of hafnium oxide and zirconium oxide on silicon substrate
Highly Cited
2003
Highly Cited
2003
Ab Initio Modeling of Diamond Nanowire Structures
Presented are results of our ab initio study of the structural relaxation of diamond nanowires, with dodecahedral and… 
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… 
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