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[Illinois] PHYS466 2013: Atomic Scale Simulations

By David M. Ceperley

Department of Physics, University of Illinois at Urbana-Champaign, Urbana, IL

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Abstract



Application of Monte Carlo and Molecular Dynamics techniques in primarily classical simulations to understand and predict properties of microscopic systems in materials science, physics, biology, and chemistry. Numerical algorithms, connections between simulation results and real properties of materials (structural or thermodynamic), and statistical and systematic error estimation using real simulation programs. Simulation project comprised of scientific research, algorithm development, and presentation

The objective of this course is to learn and apply fundamental techniques used in (primarily classical) simulations in order to help understand and predict properties of microscopic systems in materials science, physics, chemistry, and biology. The emphasis will be on connections between the simulation results and real properties of materials (structural or thermodynamic quantities), as well as numerical algorithms and systematic and statistical error estimations.

FOR WHOM? This class is oriented for graduate or advanced undergraduate students. All necessary concepts are developed in the course.

Bio

Professor Ceperley received his BS in physics from the University of Michigan in 1971 and his Ph.D. in physics from Cornell University in 1976. After one year at the University of Paris and a second postdoc at Rutgers University, he worked as a staff scientist at both Lawrence Berkeley and Lawrence Livermore National Laboratories. In 1987, he joined the Department of Physics at Illinois. Professor Ceperley is a staff scientist at the National Center for Supercomputing Applications at Illinois.

Professor Ceperley's work can be broadly classified into technical contributions to quantum Monte Carlo methods and contributions to our physical or formal understanding of quantum many-body systems. His most important contribution is his calculation of the energy of the electron gas, providing basic input for most numerical calculations of electronic structure. He was one of the pioneers in the development and application of path integral Monte Carlo methods for quantum systems at finite temperature, such as superfluid helium and hydrogen under extreme conditions.

Professor Ceperley is a Fellow of the American Physical Society and a member of the American Academy of Arts and Sciences. He was elected to the National Academy of Sciences in 2006.

-From Professor Ceperley's Faculty Profile

Credits

Professor: David Ceperley

Filming: George Daley, Mor Gueye

Editing: George Daley

Cite this work

Researchers should cite this work as follows:

  • David M. Ceperley (2013), "[Illinois] PHYS466 2013: Atomic Scale Simulations," http://nanohub.org/resources/16703.

    BibTex | EndNote

Time

Location

University of Illinois Urbana-Champaign, Urbana, IL

Submitter

NanoBio Node, Obaid Sarvana, George Daley

University of Illinois at Urbana-Champaign

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Lecture Number/Topic Online Lecture Video Lecture Notes Supplemental Material Suggested Exercises
[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I View HTML
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[Illinois] PHYS466 2013 Lecture 6: Interatomic Potentials View HTML
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[Illinois] PHYS466 2013 Lecture 7: Atomic Potential View HTML
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[Illinois] PHYS466 2013 Lecture 8: Correlations I View HTML
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[Illinois] PHYS466 2013 Lecture 9: Correlations II View HTML
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[Illinois] PHYS466 2013 Lecture 10: Dynamics View HTML
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[Illinois] PHYS466 2013 Lecture 11: Constant Pressure and Temp View HTML
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[Illinois] PHYS466 2013 Lecture 12: Constraints View HTML
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[Illinois] PHYS466 2013 Lecture 13: Random Number Generators View HTML
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[Illinois] PHYS466 2013 Lecture 14: Fundamentals of Monte Carlo View HTML
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[Illinois] PHYS466 2013 Lecture 15: Sampling View HTML
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[Illinois] PHYS466 2013 Lecture 16: Importance Sampling View HTML
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[Illinois] PHYS466 2013 Lecture 17: Markov Chains View HTML
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[Illinois] PHYS466 2013 Lecture 18: Smart MC View HTML
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[Illinois] PHYS466 2013 Lecture 19: Brownian Dynamics View HTML
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[Illinois] PHYS466 2013 Lecture 20: Long Range Potentials I View HTML
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[Illinois] PHYS466 2013 Lecture 21: Long Range Potentials II View HTML
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[Illinois] PHYS466 2013 Lecture 22: Free Energy View HTML
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[Illinois] PHYS466 2013 Lecture 23: Kinetic Monte Carlo View HTML
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[Illinois] PHYS466 2013 Lecture 24: Density Functional Theory View HTML
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[Illinois] PHYS466 2013 Lecture 25: Optimization View HTML
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[Illinois] PHYS466 2013 Lecture 26: PIMC Intro I View HTML
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[Illinois] PHYS466 2013 Lecture 27: Polymers View HTML
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[Illinois] PHYS466 2013 Lecture 28: PIMC Intro II View HTML
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[Illinois] PHYS466 2013 Lecture 29: PIMC Bose I View HTML
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[Illinois] PHYS466 2013 Lecture 30: PIMC Bose II View HTML
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[Illinois] PHYS466 2013 Lecture 31: Path Integral Fermions View HTML
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[Illinois] PHYS466 2013 Lecture 32: Variational MC I View HTML
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[Illinois] PHYS466 2013 Lecture 33: Variational MC II View HTML
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[Illinois] PHYS466 2013 Lecture 34: Diffusion MC View HTML
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