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

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

   Title: Advances in first-principles computational materials science Subtitle: Things we can calculate now, that we couldn't when I was in grad school. 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 globally-relevant issues. Guided materials design in the form of Integrated Computational Materials Engineering (ICME) is now taking its foundational steps …

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

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   15 May 2008 | Teaching Materials | 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 show how we can recover the some of the correlation energy using a variational approach to optimizing this form of the wavefunction.Lucas K. Wagner University of California, Berkeley

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

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   15 May 2008 | Teaching Materials | 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 approximation is described as well. We conclude with a few examples demonstrating the application of VMC and DMC to methane and ethane.Lucas K. Wagner University of California, Berkeley

4. Computational Nanoscience, Pop-Quiz

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   15 May 2008 | Teaching Materials | 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

5. Computational Nanoscience, Pop-Quiz Solutions

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

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

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