
ABINIT: FirstTime User Guide
09 Jun 2009   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 the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

Applicationdriven CoDesign: Using Proxy Apps in the ASCR Materials CoDesign Center
31 May 2012   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 specific models in between. In this talk, we will review this suite and the motifs used in each of...

Basics of Quantum Mechanics
01 Jun 2010   Contributor(s):: Dragica Vasileska
Classical vs. Quantum physics, particlewave duality, postulates of quantum mechanics

Bringing Quantum Mechanics to Life: From Schrödinger's Cat to Schrödinger's Microbe
01 Nov 2016   Contributor(s):: Tongcang Li
In this talk, I will first give a brief introduction to basic concepts in quantum mechanics and the Schrödinger's cat thought experiment. I will then review developments in creating quantum superposition and entangled states and the realization of quantum teleportation. Nontrivial quantum...

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

Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics
30 Apr 2008   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.

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
15 May 2008   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 mean field approximation. We describe briefly the SlaterJastrow expansion of the wavefunction,...

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
15 May 2008   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 a functional form for the wavefunction. The DMC approach is explained, and the fixed node...

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008   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 importance of the starting guess and how to find or generate good initial structures. We also briefly...

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
29 Jul 2011   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 will address how these reactive force fields can be trained against QMdata, thus greatly enhancing...

Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
21 May 2008   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 fluids, some of which remain poorly understood. Recent advances in theory and methodology have...

E304 L3.1.2: Nanoscale Physics  Planck's Contribution to Quantum Mechanics
26 Feb 2016 

E304 L5.2.1: Nanomechanics  Quantum Mechanics of Oscillation
29 Mar 2016   Contributor(s):: Elena Nicolescu Veety

ECE 606 Lecture 2: Quantum Mechanics
31 Aug 2012   Contributor(s):: Gerhard Klimeck

ECE 606 Lecture 3: Elements of Quantum Mechanics
28 Jan 2009   Contributor(s):: Muhammad A. Alam
Outline:Why do we need quantum physicsQuantum conceptsFormulation of quantum mechanicsConclusions

ECE 606 Lecture 4: Periodic Potentials Solutions of Schrödinger's Equation
14 Sep 2012   Contributor(s):: Gerhard Klimeck

ECE 606 Lecture 4: Solution of Schrodinger Equation
04 Feb 2009   Contributor(s):: Muhammad A. Alam
Outline:Timeindependent Schrodinger EquationAnalytical solution of toy problemsBound vs. tunneling statesConclusionsAdditional Notes: Numerical solution of Schrodinger Equation

ECE 612 Lecture 4: Polysilicon Gates/QM Effects
12 Sep 2008   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.

Electrons in Two Dimensions: Quantum Corrals and Semiconductor Microstructures
04 Dec 2007   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 interference patterns of electrons shuttling back and forth along the surface. To understand the...

Finite Height Quantum Well: an Exercise for Band Structure
31 Jan 2008   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 thick barriers and a 7 nm quantum well, determine the energies of the two lowest quasibound states.