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"Ab Initio" Theory of Novel Micro and Nanolasers
0.0 out of 5 stars
19 May 2008 | Online Presentations | Contributor(s): A. Douglas Stone
While the laser is one of the most important inventions of the past century and one of the most interesting and controllable non-linear systems in physics, there is surprisingly little predictive...
how to compute the potential relief of DWNT
Closed | Responses: 0
which tool is to be used if i want to compute the potential relief of an double wall nanotube? whats the difference between molecular dynamics simulation and ab initio calculation.
ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation
11 Jun 2015 | Tools | Contributor(s): Alireza Faghaninia, Joel Ager (editor), Cynthia S Lo (editor)
ab initio electronic transport model to calculate low-field electrical mobility and Seebeck coefficient of semiconductors in Boltzmann transport framework.
5.0 out of 5 stars
13 May 2004 | Tools | Contributor(s): Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck
Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface
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...
BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation
04 Jun 2008 | Online Presentations | Contributor(s): Jayathi Murthy
This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the...
Calculating Resonances Using a Complex Absorbing Potential
13 Mar 2008 | Online Presentations | Contributor(s): Robin Santra
The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a...
09 Oct 2007 | Tools | Contributor(s): Baudilio Tejerina, Jeff Reimers
Semi-empirical Molecular Orbital calculations.
Computational Chemistry: An Introduction to Molecular Dynamic Simulations
1.0 out of 5 stars
08 Dec 2006 | Teaching Materials | Contributor(s): Shalayna Lair
This module gives a brief overview of computational chemistry, a branch of chemistry concerned with theoretically determining properties of molecules. The fundamentals of how to conduct a...
Computational Mathematics: Role, Impact, Challenges
20 Dec 2007 | Online Presentations | Contributor(s): Juan C. Meza
This presentation was one of 13 presentations in the one-day forum,
"Excellence in Computer Simulation," which brought together a broad
set of experts to reflect on the future of...
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...
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...
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
31 Jan 2008 | Online Presentations | Contributor(s): Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...
Excellence in Computer Simulation: Computational Materials
20 Dec 2007 | Online Presentations | Contributor(s): Eric Schwegler
Exploring Physical and Chemical control of molecular conductance: A computational study
31 Jan 2008 | Online Presentations | Contributor(s): Barry D. Dunietz
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...
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...
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...