
ABINIT: FirstTime User Guide
09 Jun 2009   Contributor(s):: Benjamin P Haley
This firsttime user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

Basics of Quantum Mechanics
01 Jun 2010   Contributor(s):: Dragica Vasileska
Classical vs. Quantum physics, particlewave duality, postulates of quantum mechanics

Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics
30 Apr 2008   Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this lecture we introduce the basic concepts that will be needed as we explore simulation approaches that describe the electronic structure of a system.

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
15 May 2008   Contributor(s):: Elif Ertekin, Jeffrey C Grossman
This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond the mean field approximation. We describe briefly the SlaterJastrow expansion of the wavefunction,...

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
15 May 2008   Contributor(s):: Jeffrey C Grossman, Elif Ertekin
This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice of a functional form for the wavefunction. The DMC approach is explained, and the fixed node...

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008   Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and nonderivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

Finite Height Quantum Well: an Exercise for Band Structure
31 Jan 2008   Contributor(s):: David K. Ferry
Use the Resonant Tunneling Diodes simulation tool on nanoHUB to explore the effects of finite height quantum wells.Looking at a 2 barrier device, 300 K, no bias, other standard variables, and 3 nm thick barriers and a 7 nm quantum well, determine the energies of the two lowest quasibound states.

Homework Assignment: Wavepackets
07 Jul 2008   Contributor(s):: Dragica Vasileska, Gerhard Klimeck
www.eas.asu.edu/~vasileskNSF

Introduction to Coulomb Blockade Lab
31 Mar 2008   Contributor(s):: Bhaskaran Muralidharan, Xufeng Wang, Gerhard Klimeck
The tutorial is based on the Coulomb Blockade Lab available online at Coulomb Blockade Lab. Students are introduced to the concepts of level broadening and charging energies in artificial atoms (single quantum dots) and molecules (coupled quantum dots).A tutorial level introduction to the...

ME 597 Homework 1: Quantum Transmission
18 Oct 2010   Contributor(s):: Ron Reifenberger
Problems:Transmission through a Square BarrierTransmission resonances for an array of square barriersA simple model for the vdW interaction

Molecular Orbital Theory
18 Dec 2006   Contributor(s):: luis emmanuel bonilla
This is the seventh contribution from the students in the University of Texas at El Paso Molecular Electronics course given in the fall of 2006.Luis Bonilla and Abel Perez have designed a presentation on molecular orbital theory for high school students.Abel Perez: I obtained my BS at Instituto...

Quantum Dot Spectra, Absorption, and State Symmetry: an Exercise
30 Mar 2008   Contributor(s):: Gerhard Klimeck
The tutorial questions based on the Quantum Dot Lab v1.0 available online at Quantum Dot Lab. Students are asked to explore the various different quantum dot shapes, optimize the intraband absorption through geometry variations, and consider the concepts of state symmetry and eigenstates.NCN@Purdue

Quantum Mechanics for Engineers: Course Assignments
30 Jul 2008   Contributor(s):: Dragica Vasileska, Gerhard Klimeck
This set of exercises should help the students better understand the basic principles of quantum mechanics as applied to engineering problems. Introductory concepts in Quantum Mechanics Postulates of Quantum Mechanics Wavepackets QuantumMechanical Reflections QuantumMechanical Reflections in...

QuantumMechanical Reflections in Nanodevices: an Exercise
02 Jul 2008   Contributor(s):: Dragica Vasileska, Gerhard Klimeck
This exercise points out to the fact that quantummechanical reflections are going to be significant in nanoscale devices and proper modeling of these device structures must take into consideration the quantummechanical reflections.NSF, ONRDragica Vasileska personal website...

QuantumMechanical Reflections: an Exercise
30 Jun 2008   Contributor(s):: Dragica Vasileska, Gerhard Klimeck

Reading Material for Introductory Concepts in Quantum Mechanics
07 Jul 2008   Contributor(s):: Dragica Vasileska

Reading Material: Examples and Stark Effect
10 Jul 2008   Contributor(s):: Dragica Vasileska
www.eas.asu.edu/~vasileskNSF

Reading Material: Harmonic Oscillator
09 Jul 2008   Contributor(s):: Dragica Vasileska
www.eas.asu.edu/~vasileskNSF

Reading Material: Postulates of Quantum Mechanics
07 Jul 2008   Contributor(s):: Dragica Vasileska
www.eas.asu.edu

Reading Material: What is Quantum Mechanics?
08 Jul 2008   Contributor(s):: Dragica Vasileska, Gerhard Klimeck
NSF