Description

Resources (1-20 of 83)

1. "Turning Fruit Juice into Graphene Quantum Dots" Supplementary Lesson Plans: Going Atomic

   15 Nov 2020 | | Contributor(s):: Rachel Altovar, Susan P Gentry

   Expanding on the pre-existing resource on nanoHUB: “Turning Fruit Juice into Graphene Quantum Dots” this resource expands on the concepts in the experimental guide to give a comprehensive overview of materials pertaining to concepts and ideas within the...

2. ABINIT: First-Time User Guide

   09 Jun 2009 | | 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 the default simulation (what happens if you don't change any inputs, and just hit...

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

4. Basics of Quantum Mechanics

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

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

5. 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. Non-trivial quantum...

6. CNDO/INDO

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

   Semi-empirical Molecular Orbital calculations.

7. Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics

   out of 5 stars 

   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.

8. Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

   out of 5 stars 

   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 Slater-Jastrow expansion of the wavefunction, and...

9. Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II

   out of 5 stars 

   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...

10. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

    out of 5 stars 

    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 non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

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

    out of 5 stars 

    29 Jul 2011 | | 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 will address how these reactive force fields can be trained against QM-data, thus greatly enhancing...

12. Dynamics of Quantum Fluids: Path integral and Semiclassical Methods

    out of 5 stars 

    21 May 2008 | | 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 fluids, some of which remain poorly understood. Recent advances in theory and methodology have...

13. E304 L3.1.2: Nanoscale Physics - Planck's Contribution to Quantum Mechanics

    out of 5 stars 

    26 Feb 2016 | | Contributor(s):: ASSIST ERC

14. E304 L5.2.1: Nanomechanics - Quantum Mechanics of Oscillation

    out of 5 stars 

    29 Mar 2016 | | Contributor(s):: Elena Nicolescu Veety, ASSIST ERC

15. ECE 606 L4.1: Quantum Mechanics - Classic Systems

    out of 5 stars 

    28 Apr 2023 | | Contributor(s):: Gerhard Klimeck

16. ECE 606 L4.3 Quantum Mechanics - Why Do We Need Quantum Mechanics?

    out of 5 stars 

    28 Apr 2023 | | Contributor(s):: Gerhard Klimeck

17. ECE 606 L4.4: Quantum Mechanics - Formulation of Schrödinger's Equation

    out of 5 stars 

    28 Apr 2023 |

18. ECE 606 Lecture 2: Quantum Mechanics

    out of 5 stars 

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

19. ECE 606 Lecture 3: Elements of Quantum Mechanics

    out of 5 stars 

    28 Jan 2009 | | Contributor(s):: Muhammad A. Alam

    Outline:Why do we need quantum physicsQuantum conceptsFormulation of quantum mechanicsConclusions

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

    out of 5 stars 

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