Temple University 3 credits PHYS
This course is typically offered in the Spring.Primarily for B.S. in Materials Science and Physics students, but open to others.The course explains how quantum mechanics can predict what materials can exist, and with what properties, and thus can be used to design useful new materials on the computer. It begins with a summary of the quantum mechanics of one-electron and of interacting many-electron systems. This leads up to the Kohn-Sham density functional theory, which describes the ground-state energy and density of a many-electron system in a way that is formally exact, by solving a set of self-consistent one-electron Schrodinger equations. The computational efficiency and predictive accuracy of approximations to the exact density functional for the exchange-correlation energy have made this approach the most widely used method in physics or chemistry. Simple approximations are explained, and their successes and failures for materials prediction are summarized. Briefly described are methods that can be more accurate but more computationally expensive, including correlated wavefunction methods like quantum Monte Carlo and quasi-particle methods like GW.
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