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.

https://nanohub.org/resources/tedvis

Quantum-Mechanical Reflections in Nanodevices: an Exercise

02 Jul 2008 | Teaching Materials | Contributor(s): Dragica Vasileska, Gerhard Klimeck

This exercise points out to the fact that quantum-mechanical reflections are going to be significant in nanoscale devices and proper modeling of these device structures must take into consideration …

https://nanohub.org/resources/4849

Quantum-Mechanical Reflections: an Exercise

30 Jun 2008 | Teaching Materials | Contributor(s): Dragica Vasileska, Gerhard Klimeck

…

https://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 many-body nonlinear interactions and quantum mechanical effects such as zero-point motion or identical particle exchange symmetries lead to intriguing phenomena in low-temperature …

https://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 …

https://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 …

https://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.

https://nanohub.org/resources/4491

UV/Vis Spectra simulator

04 Mar 2008 | Tools | Contributor(s): Baudilio Tejerina

This tool computes molecular electronic spectra.

https://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 …

https://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 …

https://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 intra-band …

https://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 …

https://nanohub.org/resources/4176

Quantum and Semi-classical Electrostatics Simulation of SOI Trigates

19 Feb 2008 | Tools | Contributor(s): Hyung-Seok Hahm, Andres Godoy

Generate quantum/semi-classical electrostatic simulation results for a simple Trigate structure

https://nanohub.org/resources/MCTrigate

CNDO/INDO

09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers

Semi-empirical Molecular Orbital calculations.

https://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 non-derivative methods are discussed, as well as the …

https://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 …

https://nanohub.org/resources/3949

Path Integral Monte Carlo

13 Dec 2007 | Tools | Contributor(s): John Shumway, Matthew Gilbert

Tool Description

https://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 …

https://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 …

https://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 atomic-level arrangements of spins in the crystal lattice is considered. The dynamics of switching is modeled by time-dependent solution of …

https://nanohub.org/resources/3527