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

QuantumMechanical Reflections in Nanodevices: an Exercise
02 Jul 2008  Teaching Materials  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 …
http://nanohub.org/resources/4849

QuantumMechanical Reflections: an Exercise
30 Jun 2008  Teaching Materials  Contributor(s): Dragica Vasileska, Gerhard Klimeck
…
http://nanohub.org/resources/4831

Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
21 May 2008  Online Presentations  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 …
http://nanohub.org/resources/4584

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
15 May 2008  Teaching Materials  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 …
http://nanohub.org/resources/4564

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
15 May 2008  Teaching Materials  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 …
http://nanohub.org/resources/4566

Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics
30 Apr 2008  Teaching Materials  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.
http://nanohub.org/resources/4491

UV/Vis Spectra simulator
04 Mar 2008  Tools  Contributor(s): Baudilio Tejerina
This tool computes molecular electronic spectra.
http://nanohub.org/resources/uvspec

Introduction to Coulomb Blockade Lab
31 Mar 2008  Teaching Materials  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 …
http://nanohub.org/resources/4231

Introduction to Quantum Dot Lab
31 Mar 2008  Online Presentations  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 different confinement shapes, such as boxes, ellipsoids, disks, and …
http://nanohub.org/resources/4194

Quantum Dot Spectra, Absorption, and State Symmetry: an Exercise
30 Mar 2008  Teaching Materials  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 …
http://nanohub.org/resources/4203

Modeling (Semi) Unstructured Proteins
26 Mar 2008  Online Presentations  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 …
http://nanohub.org/resources/4176

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

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

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008  Teaching Materials  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 …
http://nanohub.org/resources/4035

Finite Height Quantum Well: an Exercise for Band Structure
31 Jan 2008  Teaching Materials  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 …
http://nanohub.org/resources/3949

Path Integral Monte Carlo
13 Dec 2007  Tools  Contributor(s): John Shumway, Matthew Gilbert
Tool Description
http://nanohub.org/resources/pimc

Finite Size Scaling and Quantum Criticality
02 Jan 2008  Online Presentations  Contributor(s): Sabre Kais
In statistical mechanics, the finite size scaling method provides a systematic way to extrapolate information about criticality obtained from a finite system to the thermodynamic limit. For quantum …
http://nanohub.org/resources/3526

Electrons in Two Dimensions: Quantum Corrals and Semiconductor Microstructures
04 Dec 2007  Online Presentations  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 …
http://nanohub.org/resources/3253

Simulation of highly idealized, atomic scale MQCA logic circuits
15 Nov 2007  Publications  Contributor(s): Dmitri Nikonov, George Bourianoff
Spintronics logic devices based on majority gates formed by atomiclevel arrangements of spins in the crystal lattice is considered. The dynamics of switching is modeled by timedependent solution of …
http://nanohub.org/resources/3527