Publications

PyCI: A Python-scriptable library for arbitrary determinant CI

Publications /

Recently, I contributed to the PyCI codebase, a free, open-source Python library designed to simplify and accelerate arbitrary determinant-based configuration interaction (CI) computations. PyCI is developed and maintained by the Paul W. Ayers Group at McMaster University, and its main focus is on aiding method development while ensuring high computational efficiency. PyCI enables users to […]

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Efficient Implementation of Multireference ADC for X-ray Photoelectron Spectra

Publications /

In this research, we’ve developed a powerful and efficient method for simulating X-ray photoelectron spectra (XPS), a technique used to study materials at the atomic level. Our approach, based on a second quantization-based theory called multireference algebraic diagrammatic construction (MR-ADC), and allows for incredibly detailed simulations of molecules with thousands of orbitals. New Efficiency Boundaries for MR-ADC Applications We’ve successfully

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Exploring the Dynamics of X-ray Photoelectron Spectra in Iron Carbonyl Complexes

Publications /

Our latest research delves into the intricate world of transient X-ray photoelectron spectra (XPS) to better understand the photoactivated dynamics in molecules and materials. XPS is a powerful technique that allows us to probe the electronic structure of substances, and simulating these spectra can bridge the gap between theoretical predictions and experimental observations. Our study

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