
ABINIT: FirstTime User Guide
09 Jun 2009  Teaching Materials  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 …
http://nanohub.org/resources/6874

Applicationdriven CoDesign: Using Proxy Apps in the ASCR Materials CoDesign Center
31 May 2012  Online Presentations  Contributor(s): Jim Belak
Computational materials science is performed with a suite of applications that span the quantum mechanics of interatomic bonding to the continuum mechanics of engineering problems and phenomenon …
http://nanohub.org/resources/14149

Basics of Quantum Mechanics
01 Jun 2010  Teaching Materials  Contributor(s): Dragica Vasileska
Classical vs. Quantum physics, particlewave duality, postulates of quantum mechanics
http://nanohub.org/resources/9101

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

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

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 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

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011  Online Presentations  Contributor(s): Adri van Duin
This lecture will describe how the traditional, nonreactive FFconcept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it …
http://nanohub.org/resources/11774

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

ECE 606 Lecture 2: Quantum Mechanics
14 Sep 2012  Online Presentations  Contributor(s): Gerhard Klimeck
…
http://nanohub.org/resources/15123

ECE 606 Lecture 3: Elements of Quantum Mechanics
28 Jan 2009  Online Presentations  Contributor(s): Muhammad A. Alam
Outline: Why do we need quantum physics Quantum concepts Formulation of quantum mechanics Conclusions R. F. Pierret, "Advanced Semiconductor Fundamentals", Modular Series on Solid State …
http://nanohub.org/resources/5754

ECE 606 Lecture 4: Periodic Potentials Solutions of Schrödinger's Equation
14 Sep 2012  Online Presentations  Contributor(s): Gerhard Klimeck
…
http://nanohub.org/resources/15133

ECE 606 Lecture 4: Solution of Schrodinger Equation
04 Feb 2009  Online Presentations  Contributor(s): Muhammad A. Alam
Outline: Timeindependent Schrodinger Equation Analytical solution of toy problems Bound vs. tunneling states Conclusions Additional Notes: Numerical solution of Schrodinger Equation R. F. …
http://nanohub.org/resources/5756

ECE 612 Lecture 4: Polysilicon Gates/QM Effects
12 Sep 2008  Online Presentations  Contributor(s): Mark Lundstrom
Outline: 1) Review, 2) Workfunctionof poly gates, 3) CV with poly depletion, 4) Quantum mechanics and VT, 5) Quantum mechanics and C, 6) Summary.
http://nanohub.org/resources/5364

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

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

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

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 of …
http://nanohub.org/resources/2663

Homework Assignment: Wavepackets
07 Jul 2008  Teaching Materials  Contributor(s): Dragica Vasileska, Gerhard Klimeck
www.eas.asu.edu/~vasileskNSF
http://nanohub.org/resources/4930