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"Ab Initio" Theory of Novel Micro and Nanolasers
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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 …
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 discuss …
Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical …
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 upcoming …
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
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 …
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 of …
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 quantum …
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.
Large-scale first principles configuration interaction calculations of optical absorption in boron clusters
07 Mar 2012 | Publications | Contributor(s): Ravindra L Shinde
We have performed systematic large-scale all-electron correlated calculations on boron clusters Bn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each clus- …
Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to introduce students to the correlation between structure and electronic properties,and help them develop a more intuitive understanding of the origin of …
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