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Phys 498CQM Lecture Notes 18
Conclusion of Independent Particle Problems
(Continue Car-Parrinello simulations)

Wednesday, March 28, 2001
Lecturer: Richard Martin

Reading:
Thijssen, 9.1-9.3

  1. Course up to now
    • Single Body problems in quantum mechanics
    • Self-consistent field approaches to many-body problems
    • Density functional theory for many-electron systems
    • Quantum states in periodic systems
    • Solution by matrix diagonalization, e.g., plane wave calculations
    • Time-dependent Schrodinger Eq. and Iterative methods
      • Real Time
      • Imaginary Time
    • Solution by iterative methods
  2. Remainder of Course
    • Next Lecture: Start Many-Body Problems in Quantum Mechanics
    • Emphasize again the importance of projects
    • Not as much homework (one more on Monte Carlo Methods)
    • Further discussion of Iterative methods
      Lanczos algorithm is the key method of "exact diagonalization" in many-body problems
  3. Status of Current computational methods using density functional theory
    • Examples of important successes: silicon, carbon, ....
  4. Examples of Iterative methods and Car-Parrinello simulations
    • Original Car-Parrinello calculation on Si
    • Large scale calculation: Melting of Carbon
    • Surfaces
    • Quantum dots with 100's - 1000's of atoms

Next time:
Many-Body problems - Introduction to remainder of course


Last Modified March 28
Email question/comments/corrections to rmartin@uiuc.edu .