[Illinois] PHYS466 2013 Lecture 11: Constant Pressure and Temp

By David M. Ceperley

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

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Abstract


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.

Cite this work

Researchers should cite this work as follows:

  • David M. Ceperley (2013), "[Illinois] PHYS466 2013 Lecture 11: Constant Pressure and Temp," https://nanohub.org/resources/18193.

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Location

University of Illinois, Urbana-Champaign, IL

Submitter

NanoBio Node, George Michael Daley

University of Illinois at Urbana-Champaign

Tags

[Illinois] Phys 466 Lecture 14: Constant Pressure and Temp
  • Temperature and Pressure Controls 1. Temperature and Pressure Contr… 0
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  • Constant Temperature MD 2. Constant Temperature MD 155.03513008256738
    00:00/00:00
  • Quench method (Berendsen) 3. Quench method (Berendsen) 213.9143741812552
    00:00/00:00
  • Constant Temperature MD 4. Constant Temperature MD 515.17553888293435
    00:00/00:00
  • Quench method (Berendsen) 5. Quench method (Berendsen) 539.49116748044935
    00:00/00:00
  • Brownian dynamics/Andersen thermostat 6. Brownian dynamics/Andersen the… 689.30070263189236
    00:00/00:00
  • Quench method (Berendsen) 7. Quench method (Berendsen) 773.99487912349639
    00:00/00:00
  • Nose-Hoover thermostat (FS 6.1.2) 8. Nose-Hoover thermostat (FS 6.1… 840.0575999364853
    00:00/00:00
  • Effect of thermostat 9. Effect of thermostat 994.28815846929467
    00:00/00:00
  • Nose-Hoover thermostat (FS 6.1.2) 10. Nose-Hoover thermostat (FS 6.1… 1067.1718867849629
    00:00/00:00
  • Nose-Hoover thermodynamics 11. Nose-Hoover thermodynamics 1153.4450001984835
    00:00/00:00
  • Quench method (Berendsen) 12. Quench method (Berendsen) 1332.5596046206979
    00:00/00:00
  • Nose-Hoover thermostat (FS 6.1.2) 13. Nose-Hoover thermostat (FS 6.1… 1350.6226430074234
    00:00/00:00
  • Quench method (Berendsen) 14. Quench method (Berendsen) 1357.5699654638561
    00:00/00:00
  • Thermostats 15. Thermostats 1373.8645944980349
    00:00/00:00
  • Comparison of Thermostats 16. Comparison of Thermostats 1805.7985788575286
    00:00/00:00
  • Constant pressure or constant volume 17. Constant pressure or constant … 1927.9451391369935
    00:00/00:00
  • Constant Pressure (FS 6.2) 18. Constant Pressure (FS 6.2) 2147.0692475463466
    00:00/00:00
  • To implement 19. To implement 2559.1868474364969
    00:00/00:00
  • Equations of motion 20. Equations of motion 2649.5592177029766
    00:00/00:00
  • Parrinello-Rahman simulation 21. Parrinello-Rahman simulation 2926.0069347046906
    00:00/00:00
  • Equations of motion 22. Equations of motion 3019.8503973819543
    00:00/00:00
  • Parrinello-Rahman simulation 23. Parrinello-Rahman simulation 3027.5363877201185
    00:00/00:00
  • Equations of motion 24. Equations of motion 3102.7847124824684
    00:00/00:00
  • Features of Constant Pressure/Variable Structure Simulations 25. Features of Constant Pressure/… 3114.9335359202123
    00:00/00:00