Introduction to Atomistic Simulations

Thursday, January 19, 2023 at 1:00pm to 3:00pm

MIT, Building 13, 13-2137 (Von Hippel Room)

First principles methods, such as Density Functional Theory (DFT), become an essential research tool and have proven useful to study functional properties and chemical processes on the atomic scale. This activity provides a short and practical introduction to DFT and overviews opportunities for materials modeling.

In hands-on sessions, you will learn the basics of DFT computations and use Quantum Espresso code to compute: 1) electronic structure, 2) mechanical properties, 3) defect formation energy, etc.

Each session is 45 min theory + 75 min practice.  Participants must attend all four sessions.

Please, bring your laptops and sign up ( by Jan 9th. Limited to 20 participants.

Contact Info:  Pjotrs Zguns; email:

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School of Engineering (SoE)


materials science, DFT, first principles, modelling

Department of Materials Science and Engineering (DMSE)
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