
Modeling (Semi) Unstructured Proteins
27 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
04 Mar 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
29 Feb 2008  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...
http://nanohub.org/resources/3949

Path Integral Monte Carlo
15 Jan 2008  Tools  Contributor(s): John Shumway, Matthew Gilbert
Tool Description
http://nanohub.org/resources/pimc

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

The basics of quantum Monte Carlo
18 Jun 2007  Online Presentations  Contributor(s): Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton
Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat...
http://nanohub.org/resources/2816

Finite Size Scaling and Quantum Criticality
09 May 2007  Online Presentations  Contributor(s): Sabre Kais
The study of quantum phase transitions, which are driven by quantum
fluctuations as a consequence of Heisenberg's uncertainty principle,
continues to be of increasing interest in the fields...
http://nanohub.org/resources/2663

Renormalization Group Theories of Strongly Interacting Electronic Structure
20 Apr 2007  Online Presentations  Contributor(s): Garnet Chan, NCN SLC@Northwestern
Our work is in the area of the electronic structure and dynamics of complex processes. We engage in developing new and more powerful theoretical techniques which enable us to describe strong...
http://nanohub.org/resources/2616

Molecular Orbital Theory
18 Dec 2006  Teaching Materials  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...
http://nanohub.org/resources/2116