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

Theoretical Electron Density Visualizer
01 Jul 2008   Contributor(s):: Baudilio Tejerina
TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

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

Md. Arafat Hossain Khan
http://nanohub.org/members/29334

Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
21 May 2008   Contributor(s):: Nancy Makri
The interplay of manybody nonlinear interactions and quantum mechanical effects such as zeropoint motion or identical particle exchange symmetries lead to intriguing phenomena in lowtemperature fluids, some of which remain poorly understood. Recent advances in theory and methodology have...

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 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.

UV/Vis Spectra simulator
04 Mar 2008   Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.

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...

Introduction to Quantum Dot Lab
31 Mar 2008   Contributor(s):: Sunhee Lee, Hoon Ryu, Gerhard Klimeck
The nanoHUB tool "Quantum Dot Lab" allows users to compute the quantum mechanical "particle in a box" problem for a variety of differentconfinement shapes, such as boxes, ellipsoids, disks, and pyramids. Users can explore, interactively, the energy spectrum and orbital shapes of new quantized...

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

Modeling (Semi) Unstructured Proteins
26 Mar 2008   Contributor(s):: Michael Colvin
The past century has seen tremendous progress in determining the biochemical and biophysical processes that constitute life. One exciting consequence of this understanding is the possibility of developing mathematical models of biological function that are accurate and even predictive. My...

Quantum and Semiclassical Electrostatics Simulation of SOI Trigates
19 Feb 2008   Contributor(s):: HyungSeok Hahm, Andres Godoy
Generate quantum/semiclassical electrostatic simulation results for a simple Trigate structure

CNDO/INDO
09 Oct 2007   Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.

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.

Path Integral Monte Carlo
13 Dec 2007   Contributor(s):: John Shumway, Matthew Gilbert
Tool Description

Electrons in Two Dimensions: Quantum Corrals and Semiconductor Microstructures
04 Dec 2007   Contributor(s):: Eric J. Heller
The images generated by a scanning tunneling microscope are iconic. Some of the most famous are Don Eigler’s quantum corrals, which reveal not only the guest atoms on a surface but especially the interference patterns of electrons shuttling back and forth along the surface. To understand the...