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Quantum-Mechanical Reflections: an Exercise
Teaching Materials | 30 Jun 2008 | Contributor(s):: Dragica Vasileska, Gerhard Klimeck
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Md. Arafat Hossain Khan
https://nanohub.org/members/29334
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Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
Online Presentations | 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...
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Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
Teaching Materials | 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...
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Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
Teaching Materials | 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...
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Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics
Teaching Materials | 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.
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UV/Vis Spectra simulator
Tools | 04 Mar 2008 | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
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Introduction to Coulomb Blockade Lab
Teaching Materials | 31 Mar 2008 | Contributor(s):: Bhaskaran Muralidharan, Xufeng Wang, Gerhard Klimeck
The tutorial is based on the Coulomb Blockade Lab available online at Coulomb Blockade Lab. Students are introduced to the concepts of level broadening and charging energies in artificial atoms (single quantum dots) and molecules (coupled quantum dots).A tutorial level introduction to the...
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Introduction to Quantum Dot Lab
Online Presentations | 31 Mar 2008 | Contributor(s):: Sunhee Lee, Hoon Ryu, Gerhard Klimeck
The nanoHUB tool "Quantum Dot Lab" allows users to compute the quantum mechanical "particle in a box" problem for a variety of different confinement shapes, such as boxes, ellipsoids, disks, and pyramids. Users can explore, interactively, the energy spectrum and orbital...
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Quantum Dot Spectra, Absorption, and State Symmetry: an Exercise
Teaching Materials | 30 Mar 2008 | Contributor(s):: Gerhard Klimeck
The tutorial questions based on the Quantum Dot Lab v1.0 available online at Quantum Dot Lab. Students are asked to explore the various different quantum dot shapes, optimize the intra-band absorption through geometry variations, and consider the concepts of state symmetry and eigenstates.
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Modeling (Semi) Unstructured Proteins
Online Presentations | 26 Mar 2008 | 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 developing mathematical models of biological function that are accurate and even predictive. My...
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Quantum and Semi-classical Electrostatics Simulation of SOI Trigates
Tools | 19 Feb 2008 | Contributor(s):: Hyung-Seok Hahm, Andres Godoy
Generate quantum/semi-classical electrostatic simulation results for a simple Trigate structure
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CNDO/INDO
Tools | 09 Oct 2007 | Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
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Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
Teaching Materials | 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...
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Finite Height Quantum Well: an Exercise for Band Structure
Teaching Materials | 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 quasi-bound states.
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Path Integral Monte Carlo
Tools | 13 Dec 2007 | Contributor(s):: John Shumway, Matthew Gilbert
Tool Description
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Electrons in Two Dimensions: Quantum Corrals and Semiconductor Microstructures
Online Presentations | 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...
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The Basics of Quantum Monte Carlo
Online Presentations | 15 Jun 2007 | 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 familiar with quantum mechanics. The discussion is mostly conceptual.Lucas Wagner is a postdoctoral...
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Finite Size Scaling and Quantum Criticality
Online Presentations | 09 May 2007 | 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 condensed matter and atomic and molecular physics. In this field we have established an analogy between...
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Renormalization Group Theories of Strongly Interacting Electronic Structure
Online Presentations | 20 Apr 2007 | Contributor(s):: Garnet Chan, NCN at Northwestern University
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 electronic correlation problems.Of particular theoretical interest are the construction of fast...