All workshops will be presented virtually. Resister at: https://pitt.co1.qualtrics.com/jfe/form/SV_bfTnAHqfPKaTgbQ
Ab initio simulation of molecules and complex materials
Oct. 9, 1-4pm EST
This workshop will provide an overview of the most widely used approaches for modeling the electronic structure of molecules and condensed phases, including quantum-chemistry methods (Hartree–Fock and post-Hartree–Fock theories) and density-functional theory. We will discuss the challenges of modeling infinite periodic systems and describe the principles, advantages, and limitations of different computational techniques for treating electrons in solids. We will also briefly cover the extension of density-functional theory to simulations of atomic motion at finite temperatures using ab initio molecular dynamics (Car–Parrinello and Born–Oppenheimer), as well as a selection of emerging topics, such as the application of machine learning in electronic structure theory and the advent of quantum computing.
Introduction to Quantum Circuits and Algorithms with CUDA-Q
Oct. 23, 1-4pm EST
This workshop offers a practical introduction to the core concepts of quantum computing and quantum algorithms using NVIDIA’s CUDA-Q library. Aimed at interested beginners from all disciplines, the workshop requires only a solid undergraduate-level understanding of mathematics and programming - particularly linear algebra and intermediate level Python - and does not assume in-depth knowledge of quantum mechanics. While all the small-scale circuits and algorithms in this workshop will be simulated on GPU clusters, participants will get a hands-on introduction to some of the most promising applications of quantum algorithms such as Quantum Teleportation, Grover's Search, and Shor's Factorization. A brief outlook into additional examples such as quantum-approximate optimization algorithms (QAOA) will also be given.
Prerequisites: Basic knowledge of quantum mechanics could be an advantage