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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
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
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
Status of Current computational methods using density functional theory
Examples of important successes: silicon, carbon, ....
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
.