The Vienna AB-Initio Simulation Program VASP: An Efficient and Versatile Tool for Studying the Structural, Dynamic, and Electronic Properties of Materials

1997 ◽  
pp. 69-82 ◽  
Author(s):  
J. Hafner ◽  
G. Kresse
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Simulation Program ◽  
Structural Dynamic ◽  
Ab Initio Simulation ◽  
Versatile Tool ◽  
Properties Of Materials

A numerically efficient approach to the modelling of double-Qdot channels

2013 ◽  
Vol 2 (1) ◽  
Author(s):  
A. Shamloo ◽  
A.P. Sowa
Keyword(s):  
Quantum Dots ◽  
Quantum Computing ◽  
Ab Initio ◽  
Quantum System ◽  
Electronic Properties ◽  
Density Of States ◽  
Potential Application ◽  
Ab Initio Simulation ◽  
Efficient Approach ◽  
Essential Properties

AbstractWe consider the electronic properties of a system consisting of two quantum dots in physical proximity, which we will refer to as the double-Qdot. Double-Qdots are attractive in light of their potential application to spin-based quantum computing and other electronic applications, e.g. as specialized sensors. Our main goal is to derive the essential properties of the double-Qdot from a model that is rigorous yet numerically tractable, and largely circumvents the complexities of an ab initio simulation. To this end we propose a novel Hamiltonian that captures the dynamics of a bi-partite quantum system, wherein the interaction is described via a Wiener-Hopf type operator. We subsequently describe the density of states function and derive the electronic properties of the underlying system. The analysis seems to capture a plethora of electronic profiles, and reveals the versatility of the proposed framework for double-Qdot channel modelling.

scholarly journals Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study

2008 ◽  
Vol 129 (19) ◽  
pp. 194506 ◽  
Author(s):  
L. Calderín ◽  
D. J. González ◽  
L. E. González ◽  
J. M. López
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Structural Dynamic ◽  
Liquid Tin

Ab Initio Simulation of ZnO/LaMnO3 Heterojunctions: Insights into Their Structural and Electronic Properties

2017 ◽  
Vol 121 (45) ◽  
pp. 25333-25341 ◽  
Author(s):  
Agnes Mahmoud ◽  
Lorenzo Maschio ◽  
Mauro Francesco Sgroi ◽  
Daniele Pullini ◽  
Anna Maria Ferrari
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Ab Initio Simulation ◽  
Structural And Electronic Properties
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