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Computational Nanoscience, Lecture 2: Introduction to Molecular Dynamics
Teaching Materials | 30 Jan 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this lecture, we present and introduction to classical molecular dynamics. Approaches to integrating the equations of motion (Verlet and other) are discussed, along with practical considerations such as choice of timestep. A brief discussion of interatomic potentials (the pair potential and...
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Computational Nanoscience, Homework Assignment 1: Averages and Statistical Uncertainty
Teaching Materials | 30 Jan 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
The purpose of this assignment is to explore statistical errors and data correlation.This assignment is to be completed following lectures 1 and 2 using the "Average" program in the Berkeley Computational Nanoscience Toolkit.University of California, Berkeley
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Opening Remarks: Excellence in Computer Simulation
Online Presentations | 03 Jan 2008 | Contributor(s):: Mark Lundstrom
Opening remarks for the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.
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Excellence in Computer Simulation
Workshops | 19 Dec 2007 | Contributor(s):: Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman
Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology development and manufacturing. The successes of computational science and engineering (CSE) over the...
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Pablo Daniel Zavattieri
Prof. Zavattieri joined Purdue University in 2009. Prof. Zavattieri’s research lies at the interface between solid mechanics and materials engineering. His engineering and scientific curiosity has...
https://nanohub.org/members/24835
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Elif Ertekin
Dr. Elif Ertekin is an Associate Professor of Mechanical Science and Engineering at the University of Illinois at Urbana-Champaign, and faculty affiliate of the National Center for Supercomputing...
https://nanohub.org/members/21678
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Xu Zhiping
Dr. Zhiping Xu is currently a postdoctoral associate at Department of Civil and Environmental Engineering, MIT. His interests focus on the nanoenergetics and nanomechines, also the mechanics and...
https://nanohub.org/members/8979
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MolSSI Python Data and Scripting
Courses|'
20 Apr 2022
The MolSSI Python Data and Scripting hands-on course is designed for students who are currently involved in, or planning to start computational chemistry research.
https://nanohub.org/courses/MolSSI_Python
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Transport: Modeling, Numerics & Theory Laboratory (TMNT-Lab)
Groups
https://nanohub.org/groups/tmntlab