Introduction to Atomistic Simulations

Thursday, January 20, 2022 at 1:00pm to 3:00pm

Virtual Event

First principles simulations is a useful tool for materials research providing description of functional properties and chemical processes at the atomic scale. This is a huge, fast growing field. Nowadays, with advancement of theory and computers, first principles calculations become essential part of research. However, rather than being “push-button technology”, first principles methods require a certain level of mastery, making it difficult for newcomers to choose appropriate computational approach.

Here, we give a brief overview of what DFT is, its possibilities, limitations and pitfalls, followed by hands-on sessions where you perform basic calculations of 1) mechanical and 2) electronic structure properties of common materials and conduct your first 3) chemical reaction in silico.

This session will be useful for newcomers, experimentalists, and those who want to become familiar with atomistic modelling. Please bring your laptops and sign up here ( by Jan 10th. Limited to 20 participants. A zoom link for this virtual event will be sent to participants.

Instructors: Dr. Pjotrs Žguns, Vrindaa Somjit​

Sponsor(s): Materials Science and Engineering

Contact: Pjotrs Žguns,

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Events By Interest


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Students, Alumni, Faculty

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School of Engineering (SoE)


simulations, IAP, DFT, first principles, atomistic modeling, computational materials science

Department of Materials Science and Engineering (DMSE)


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