ABINIT: First-Time User Guide

09 Jun 2009 | Teaching Materials | Contributor(s): Benjamin P Haley

This first-time 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 …

https://nanohub.org/resources/6874

Application-driven Co-Design: Using Proxy Apps in the ASCR Materials Co-Design 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 …

https://nanohub.org/resources/14149

Basics of Quantum Mechanics

01 Jun 2010 | Teaching Materials | Contributor(s): Dragica Vasileska

Classical vs. Quantum physics, particle-wave duality, postulates of quantum mechanics

https://nanohub.org/resources/9101

CNDO/INDO

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

Semi-empirical Molecular Orbital calculations.

https://nanohub.org/resources/3352

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

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 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

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure

29 Jul 2011 | Online Presentations | Contributor(s): Adri van Duin

This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it …

https://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 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

ECE 606 Lecture 2: Quantum Mechanics

31 Aug 2012 | Online Presentations | Contributor(s): Gerhard Klimeck

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https://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 …

https://nanohub.org/resources/5754

ECE 606 Lecture 4: Periodic Potentials Solutions of Schrödinger's Equation

14 Sep 2012 | Online Presentations | Contributor(s): Gerhard Klimeck

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https://nanohub.org/resources/15133

ECE 606 Lecture 4: Solution of Schrodinger Equation

04 Feb 2009 | Online Presentations | Contributor(s): Muhammad A. Alam

Outline: Time-independent Schrodinger Equation Analytical solution of toy problems Bound vs. tunneling states Conclusions Additional Notes: Numerical solution of Schrodinger Equation R. F. …

https://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.

https://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 …

https://nanohub.org/resources/3253