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ECE 595E Numerical Simulations for Energy Applications
17 Jan 2013 | | Contributor(s):: Peter Bermel
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...
NCN, nanoHUB, HUBzero: cyberinfrastructure for nanotechnology
10 Feb 2011 | | Contributor(s):: Mark Lundstrom
Presentation made at the Workshop to Develop the Global Nanotechnology Network, Grenoble, France.
Computer in Science Engineering: featuring nanoHUB.org
22 Apr 2010 |
The current issue of Computing in Science and Engineering focuses on cyber-enabled nanotechnology, and nanoHUB.org is featured extensively throughout.
Purdue School on High Performance and Parallel Computing
out of 5 stars
24 Nov 2008 | | Contributor(s):: Alejandro Strachan, Faisal Saied
The goal of this workshop is to provide training in the area of high performance scientific computing for graduate students and researchers interested in scientific computing. The School will address current hardware and software technologies and trends for parallel computing and their...
Thermoelectric Power Factor Calculator for Nanocrystalline Composites
18 Oct 2008 | | Contributor(s):: Terence Musho, Greg Walker
Quantum Simulation of the Seebeck Coefficient and Electrical Conductivity in a 2D Nanocrystalline Composite Structure using Non-Equilibrium Green's Functions
Northwestern University Initiative for Teaching Nanoscience
12 Aug 2008 | | Contributor(s):: Baudilio Tejerina
This package allows users to study and analyze of molecular properties using various electronic structure methods.
Virtual Kinetics of Materials Laboratory: Spinodal Decomposition 3D
04 Aug 2008 | | Contributor(s):: Michael Waters, R. Edwin Garcia, Alex Bartol
Simulates the Time-Dependent Segregation of Two Chemical Components
Virtual Kinetics of Materials Laboratory : Spinodal Decomposition
29 Jul 2008 | | Contributor(s):: Michael Waters, Alex Bartol, R. Edwin Garcia
Applies the Classic Cahn-Hilliard Equation to Simulate the Chemical Segregation of Two Phases (2D)
Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
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,...
Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
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...
Computational Nanoscience, Pop-Quiz
This quiz summarizes the most important concepts which have covered in class so far related to Molecular Dynamics, Classical Monte Carlo Methods, and Quantum Mechanical Methods.University of California, Berkeley
Computational Nanoscience, Pop-Quiz Solutions
The solutions to the pop-quiz are given in this handout.University of California, Berkeley
Computational Nanoscience, Lecture 23: Modeling Morphological Evolution
In this lecture, we present an introduction to modeling the morphological evolution of materials systems. We introduce concepts of coarsening, particle-size distributions, the Lifshitz-Slyozov-Wagner model, thin film growth modes (Layer-by-Layer, Island growth, and Stranski-Krastanov), and...
Computational Nanoscience, Lecture 26: Life Beyond DFT -- Computational Methods for Electron Correlations, Excitations, and Tunneling Transport
16 May 2008 | | Contributor(s):: Jeffrey B. Neaton
In this lecture, we provide a brief introduction to "beyond DFT" methods for studying excited state properties, optical properties, and transport properties. We discuss how the GW approximation to the self-energy corrects the quasiparticle excitations energies predicted by Kohn-Sham DFT. For...
Computational Nanoscience, Lecture 27: Simulating Water and Examples in Computational Biology
16 May 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman
In this lecture, we describe the challenges in simulating water and introduce both explicit and implicit approaches. We also briefly describe protein structure, the Levinthal paradox, and simulations of proteins and protein structure using First Principles approaches and Monte Carlo...
Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.
16 May 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
After a brief interlude for class feedback on the course content and suggestions for next semester, we turn to modeling chemical reactions. We describe chain-of-state methods such as the Nudged Elastic Band for determining energy barriers. The use of empirical, QM/MM methods are described. We...
Computational Nanoscience, Lecture 29: Verification, Validation, and Some Examples
We conclude our course with a lecture of verification, and validation. We describe what each of these terms means, and provide a few recent examples of nanoscale simulation in terms of these concepts.University of California, Berkeley
UV/Vis Spectra simulator
04 Mar 2008 | | Contributor(s):: Baudilio Tejerina
This tool computes molecular electronic spectra.
Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory
21 Mar 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman
The purpose of this lecture is to illustrate the application of the Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to mapping from a wavefunction to a density-based description of atomic systems is provided, and the...