An Introduction to All-electron Density Functional Theory (DFT) for Structural Materials Design. NOTE: Lecture in morning; Hands-on Lab in afternoon)

Wednesday, January 17, 2024 at 2:00pm to 5:00pm

Building 4, 159
182 MEMORIAL DR (REAR), Cambridge, MA 02139

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

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

Sponsored by MIT MRL and ONR Cybersteels Project

Registration: https://forms.gle/2VbL7F9A1Nc31STH6

Events By Audience

Public

Events By School

School of Engineering (SoE)

Tags

modeling, simulation, DFT, computational materials science

Department
Department of Materials Science and Engineering (DMSE)
Contact Email

Prof. Gregory B. Olson (DMSE), gbolson@mit.edu

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