New CREATE Training Program Coming Soon

A new training program for highly qualified students and postdoctoral fellows will be developed in our Department following successful funding from the federal government’s Collaborative Research and Training Experience (CREATE) program. The program, entitled NUCLEUS (Network for Ultrafast Computing with Light on Emerging Unconventional Semiconductors), includes experts across six universities, numerous industry partners, and global academic entities.

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Tutorial on Neural Networks for Quantum Mechanical (QM) Calculations

Date

Friday April 26, 2024
1:30 pm - 2:30 pm

Location

STI A

Olexandr Isayev
Carnegie Mellon University

Abstract:

Historically, quantum mechanics and computational chemistry has been unable to overcome the orthogonal requirements of speed and accuracy. If you want an accurate calculation, be ready to pay the price in computer time. In the pursuit of a compromise between speed and accuracy many approximations were developed that expedite ab initiomethods with some loss of accuracy.

We will present a deep learning model that approximates the solution of Schrodinger equation. Focusing on parametrization for organic molecules, we have developed a family of transferable neural networks models accurate compared to reference quantum mechanical calculations at speeds 10^6 faster. The tutorial presented here will provide attendees with the opportunity to learn how to perform molecular simulations with Python and PyTorch framework using Google Colab. No code installation is necessary. We will showcase calculations of chemical reactions, thermochemistry calculations, structural optimization, and molecular dynamics (MD) simulations.

 

Timbits, coffee, tea will be served in STI A before the colloquium.

 

The Total Solar Eclipse in Kingston was a huge success!

On April 8th at 3:22pm, about 6000 people gathered at Tindall Field to experience and to witness an amazing total solar eclipse. A rare chance of a lifetime since the next total eclipse in Kingston will occur in 2399.

In the words of Prof. Rob Knobel, Head of the Physics Department, who helped lead the university's preparations for the eclipse:

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Ciaran Byles-Ho and Team Win First Prize

The Physics Department congratulates Ciaran Byles-Ho on his great experience and outcome at this year's USCC-SCINAPSE competition!

In Ciaran's own words:

As a student in my fourth year of engineering physics, I am thankful for the opportunity to attend the 2024 SCINAPSE Undergraduate Science Case Competition in March. The competition provided an invaluable opportunity to meet students from various universities and apply my engineering skills in an innovative manner.

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