[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I

By David M. Ceperley

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

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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.

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  • David M. Ceperley (2013), "[Illinois] PHYS466 2013 Lecture 4: Molecular Dynamics I," http://nanohub.org/resources/16719.

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University of Illinois, Urbana-Champaign, IL


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[Illinois] PHYS 466 Lecture 4: Molecular Dynamics I
  • Molecular Dynamics 1. Molecular Dynamics 0
  • The 2. The "Molecular Dynamics" (MD) … 41.652360515021456
  • Simple MD Program 3. Simple MD Program 249.91416309012877
  • Characteristics of simulations. 4. Characteristics of simulations… 912.13710913549971
  • Criteria for an Integrator 5. Criteria for an Integrator 1369.5692826486818
  • The Verlet Algorithm 6. The Verlet Algorithm 1603.2439837522993
  • Verlet Integrator 7. Verlet Integrator 1671.9207924586144
  • How to set the time step 8. How to set the time step 1699.4411020846107
  • Higher Order Methods? 9. Higher Order Methods? 1804.9356223175964
  • Quote from Berendsen 10. Quote from Berendsen 2159.8484442060085