"Ab Initio" Theory of Novel Micro and Nanolasers

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 …

https://nanohub.org/resources/4401

ABINIT

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

https://nanohub.org/resources/202

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 …

https://nanohub.org/resources/6874

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 …

https://nanohub.org/resources/4717

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 …

https://nanohub.org/resources/4143

CNDO/INDO

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

Semi-empirical Molecular Orbital calculations.

https://nanohub.org/resources/3352

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 …

https://nanohub.org/resources/2088

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 …

https://nanohub.org/resources/3701

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 …

https://nanohub.org/resources/4035

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 …

https://nanohub.org/resources/4584

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 …

https://nanohub.org/resources/3951

Excellence in Computer Simulation: Computational Materials

20 Dec 2007 | Online Presentations | Contributor(s): Eric Schwegler

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 …

https://nanohub.org/resources/3721

Exploring Physical and Chemical control of molecular conductance: A computational study

31 Jan 2008 | Online Presentations | Contributor(s): Barry D. Dunietz

…

https://nanohub.org/resources/3945

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 …

https://nanohub.org/resources/2663

Finite Size Scaling and Quantum Criticality

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 …

https://nanohub.org/resources/3526

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.

https://nanohub.org/answers/question/671

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- …

https://nanohub.org/resources/13404