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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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Highly Cited
2017
Highly Cited
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… 
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… 
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… 
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… 
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… 
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… 
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… 
Highly Cited
2012
Highly Cited
2012
Self-organization of extraframework cations in zeolites
Structural properties of a series of mordenite and ZSM-5 zeolites with different framework Al distribution modified with… 
2010
2010
Ab initio studies of staggered Li adatoms on graphene
2007
2007
Phase stability of hafnium oxide and zirconium oxide on silicon substrate
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