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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… Expand
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Related topics

Related topics

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

Computational physics

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Quantum Mechanics Reactive Dynamics Study of Solid Li-Electrode/Li6PS5Cl-Electrolyte Interface
We have performed a theoretical study of the Li/Li6PS5Cl interface and showed the ability of the applied computational methods to… Expand
2017
2017
Rapid exfoliation of layered covalent triazine-based frameworks into N-doped quantum dots for the selective detection of Hg2+ ions
Metal-free carbon quantum dots (CQDs) have attracted great interest, but the rapid preparation of doped CQDs with tunable optical… Expand
Highly Cited
2016
Highly Cited
2016
Strain effects on borophene: ideal strength, negative Possion’s ratio and phonon instability
Very recently, two-dimensional (2D) boron sheets (borophene) with rectangular structures were grown successfully on single… Expand
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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… Expand
Highly Cited
2013
Highly Cited
2013
Chalcogen Bonding: Experimental and Theoretical Determinations from Electron Density Analysis. Geometrical Preferences Driven by Electrophilic–Nucleophilic Interactions
Chalcogen bonding has been investigated in terms of the electron density distribution ρ(r) around chalcogen atoms. The evolution… Expand
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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… Expand
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Highly Cited
2012
Highly Cited
2012
First Principles Study of the Li10GeP2S12 Lithium Super Ionic Conductor Material
Using ab initio MD simulations and energy calculations, we investigate the diffusivity, stability, and electrochemical window of… Expand
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2010
2010
Ab initio studies of staggered Li adatoms on graphene
Abstract We study Li on graphene using the Vienna ab initio Simulation Package employing the projector-augmented wave method… Expand
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2007
2007
Phase stability of hafnium oxide and zirconium oxide on silicon substrate
Phase stabilities of Hf–Si–O and Zr–Si–O have been studied with first-principles and thermodynamic modeling. From the obtained… Expand
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1998
1998
A tight-binding molecular dynamics study of NimSin binary clusters
Abstract A transferable tight-binding parametrization of the Ni–Si interactions, from small binary Ni m Si n clusters to bulk… Expand
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