Short Course: Computational Approaches for Quantum Defects

ORAL · MAR-SH06 · ID: MAR-SH06

Quantum defects in solids play a central role in emerging quantum technologies, including communication, computing, and sensing. Accurate prediction of their properties is essential to interpreting experimental results, guiding future experiments, and ultimately enabling the design of novel quantum systems. However, the complexity in the simulation of excited states and spin dynamics, and the rapid pace of advances in computational methods, make it challenging for researchers to know which tools to use and where to begin. This course will introduce computational tools that predict the properties of quantum defects developed at the Midwest Integrated Center for Computational Materials (MICCoM), including:
WEST (https://west-code.org/): An open-source software package for computing electronic and spectroscopic properties of complex and heterogeneous materials, based on time-dependent density functional theory, many-body perturbation theory, and quantum embedding. In the hands-on session, participants will learn how to use the TDDFT , GW/BSE and QDETmodules of the WEST code to compute excitation energies and perform excited-state geometry optimizations for spin-conserving and spin-flip excitations of spin defects.
PyCCE (https://pycce.readthedocs.io/): An open-source Python library for simulating the dynamics of spin qubits interacting with a spin bath using the cluster-correlation expansion (CCE) method. In the hands-on session, participants will learn how to use the PyCCE code to compute the spin coherence times of spin defects in various hosts, including molecules, quantum dots, and semiconductors. 
This course is designed to be interactive, beginning with introductory lectures on the fundamental theories, followed by hands-on sessions where participants will run simulations and gain practical experience of how to model the excited states and spin dynamics of quantum defects.

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