Tomáš Jíra
Ph.D. in Computational Photodynamics.
Academic Background
Welcome to my academic portfolio. I am a theoretical chemist who recently completed my Ph.D. within the Computational Photodynamics research group at the University of Chemistry and Technology, Prague (UCT). My academic foundation is heavily rooted in mathematics and data science, which naturally shapes my approach to chemical physics. I am driven by the desire to bridge the gap between abstract mathematical theory and observable chemical phenomena.
Scientific Focus
My primary scientific interests lie at the intersection of quantum dynamics, electronic structure theory, and mixed quantum-classical dynamics. Rather than focusing strictly on applied chemical problems, I am fascinated by the underlying conceptual frameworks. I am specifically interested in how we understand coupled electron-nuclear motion, the time evolution of quantum mechanics, and the application of variational principles to complex systems. This focus culminated in my doctoral dissertation, where I explored and developed computational strategies for nonadiabatic molecular dynamics.
The Software Developer’s Mindset
Beyond the theoretical equations, I have a deep passion for scientific computing and open-source software development. I am a firm believer that one does not truly understand a method, algorithm, or physical model until they have coded it themselves from scratch.
This philosophy drives my daily research. I approach theoretical chemistry with a software developer’s mindset, preferring to dive into exact numerical propagation and low-level engine architecture. Instead of relying on black-box software, I focus on hardware efficiency, memory control, and custom implementations using modern systems languages like Zig and Rust.
Current Projects and Outlook
Currently, I channel this technical focus into the active development of Zinq, an open-source quantum dynamics package designed from the ground up. Alongside my research and code development, I maintain a strong interest in scientific pedagogy and teaching the next generation of computational chemists. I am always looking to connect over new computational strategies, open-source scientific tools, or future research opportunities.