[Illinois]: CSE Seminar Series: Advances in First-principles Computational Materials Science

20 Nov 2012 | Online Presentations | Contributor(s): Elif Ertekin

The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success would have tremendous impact on several …

https://nanohub.org/resources/15919

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

Atomistic Material Science

03 Nov 2011 | Courses | Contributor(s): Alejandro Strachan

This course introduces first principles electronic structure calculations of materials properties and the concept of molecular dynamics (MD) simulations of materials focusing on the physics and …

https://nanohub.org/resources/11916

Tutorial 1: Atomistic Material Science - ab initio simulations of materials

03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture introduces first principles electronic structure calculations of materials properties. It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and …

https://nanohub.org/resources/11917

Tutorial 2: Atomistic Material Science - Molecular Dynamics simulations of materials

03 Nov 2011 | Online Presentations | Contributor(s): Alejandro Strachan

This lecture introduces the concept of molecular dynamics (MD) simulations of materials focusing on the physics and approximations underlying the simulations and interpretation of their results.

https://nanohub.org/resources/11918

Mesoscopic Simulations of Nitromethane

22 Sep 2011 | Online Presentations | Contributor(s): Jean-Bernard Maillet

We present recent developments on the dissipative particle model that allow simulating the physico-chemical behavior of a molecular material at the mesoscale level. Several ingredients have been …

https://nanohub.org/resources/12037

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure

12 Sep 2011 | Online Presentations | Contributor(s): Adri van Duin

This lecture will describe how the traditional, non-reactive FF-concept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it …

https://nanohub.org/resources/11774

2011 NCN@Purdue Summer School: Electronics from the Bottom Up

20 Jul 2011 | Workshops

click on image for larger version Alumni Discussion Group: LinkedIn

https://nanohub.org/resources/11699

Additional Tutorials on Selected Topics in Nanotechnology

29 Mar 2011 | Workshops | Contributor(s): Gerhard Klimeck, Umesh V. Waghmare, Timothy S Fisher, N. S. Vidhyadhiraja

Select tutorials in nanotechnology, a part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up.

https://nanohub.org/resources/11041

OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces

31 Jan 2011 | Online Presentations | Contributor(s): Sahar Sharifzadeh

This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both …

https://nanohub.org/resources/10488

Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

14 Sep 2010 | Courses | Contributor(s): Umesh V. Waghmare

This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force …

https://nanohub.org/resources/9716

Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective to …

https://nanohub.org/resources/9684

Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and …

https://nanohub.org/resources/9683

Ripples and Warping of Graphene: A Theoretical Study

08 Jun 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked …

https://nanohub.org/resources/9010