An Introduction to All-electron Density Functional Theory (DFT) for Structural Materials Design

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This two-day course gives a foundational exploration into the principles and applications of Density Functional Theory (DFT), a powerful computational technique widely used in the field of quantum chemistry and materials science. This course will provide participants with an understanding of the all-electron DFT method, focusing on high-accuracy electronic structure calculations without the use of pseudopotentials. The primary framework explored will be the Full-Potential Linearized Augmented-Plane-Wave (FLAPW) method, with a special emphasis on its applications in structural materials. The course will include hands-on computer laboratory examples that range from ground state calculations and convergence in all-electron DFT to specific cases of point and planar defects in metallic alloys.

*The hands-on labs will require a personal laptop

Time: Jan 16-17, 2023

9AM-12PM (Lecture) 2PM-5PM (Hands-on Lab)

Location: 4-159

https://mit.zoom.us/j/91888769677

Format: Hybrid (In-person participation is encouraged for the hands-on sessions)

Sponsored by MIT MRL and ONR Cybersteels Project

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