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1. NCN Nanomaterials: Simulation Tools for Education

   Series | 02 Jun 2009

   Please find an updated list of materials related simulation tools and resources at the Materials Science Education Group.

2. 

   Adam Powell

   Adam Powell is an Associate Professor in the Mechanical Engineering department at WPI. Research interest: using materials processing, particularly the tools of electrochemistry and process...

   https://nanohub.org/members/34510

3. 

   Chunyu Li

   https://nanohub.org/members/34504

4. Purdue School on High Performance and Parallel Computing

   0.0 out of 5 stars 

   Workshops | 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...

5. Thermoelectric Power Factor Calculator for Nanocrystalline Composites

   0.0 out of 5 stars 

   Tools | 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

6. Northwestern University Initiative for Teaching Nanoscience

   0.0 out of 5 stars 

   Tools | 12 Aug 2008 | Contributor(s):: Baudilio Tejerina

   This package allows users to study and analyze of molecular properties using various electronic structure methods.

7. Virtual Kinetics of Materials Laboratory: Spinodal Decomposition 3D

   0.0 out of 5 stars 

   Tools | 04 Aug 2008 | Contributor(s):: Michael Waters, R. Edwin Garcia, Alex Bartol

   Simulates the Time-Dependent Segregation of Two Chemical Components

8. Virtual Kinetics of Materials Laboratory : Spinodal Decomposition

   0.0 out of 5 stars 

   Tools | 29 Jul 2008 | Contributor(s):: Michael Waters, Alex Bartol, Edwin Garcia

   Applies the Classic Cahn-Hilliard Equation to Simulate the Chemical Segregation of Two Phases (2D)

9. Virtual Kinetics of Materials Laboratory : Polycrystalline Growth and Coarsening

   0.0 out of 5 stars 

   Tools | 29 Jul 2008 | Contributor(s):: Michael Waters, R. Edwin Garcia, Alex Bartol

   Simulates Growth, Impingement, and Coarsening of a Two Dimensional Polycrystal

10. Virtual Kinetics of Materials Laboratory: Dendritic Growth

    0.0 out of 5 stars 

    Tools | 24 Jun 2008 | Contributor(s):: Michael Waters, R. Edwin Garcia, Alex Bartol

    Simulates the Dendritic Solidification of a Single Spherical Nuclei

11. ABINIT

    5.0 out of 5 stars 

    Tools | 13 May 2004 | 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

12. Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I

    5.0 out of 5 stars 

    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...

13. Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II

    5.0 out of 5 stars 

    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...

14. Computational Nanoscience, Pop-Quiz

    5.0 out of 5 stars 

    Teaching Materials | 15 May 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    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

15. Computational Nanoscience, Pop-Quiz Solutions

    5.0 out of 5 stars 

    Teaching Materials | 15 May 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    The solutions to the pop-quiz are given in this handout.University of California, Berkeley

16. Computational Nanoscience, Lecture 23: Modeling Morphological Evolution

    5.0 out of 5 stars 

    Teaching Materials | 15 May 2008 | Contributor(s):: Elif Ertekin, Jeffrey C Grossman

    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...

17. Computational Nanoscience, Lecture 26: Life Beyond DFT -- Computational Methods for Electron Correlations, Excitations, and Tunneling Transport

    5.0 out of 5 stars 

    Teaching Materials | 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...

18. Computational Nanoscience, Lecture 27: Simulating Water and Examples in Computational Biology

    5.0 out of 5 stars 

    Teaching Materials | 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...

19. Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.

    5.0 out of 5 stars 

    Teaching Materials | 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...

20. Computational Nanoscience, Lecture 29: Verification, Validation, and Some Examples

    5.0 out of 5 stars 

    Teaching Materials | 16 May 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    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