Research
First principles electronic structure calculations
Our first-principles electronic structure studies focus on the application of advanced computational methods to accurately describe the electronic, optical, and spin properties of defects in semiconductors.
Our research leverages hybrid density functional theory, many-body perturbation theory, and wavefunction-based approaches to model charge transition levels, excited-state properties, radiative and non-radiative decay rates, and spin coupling parameters with high precision.
A key aspect of our work is developing and refining methodologies to capture electron correlation effects critical for defect-related quantum applications. By combining large-scale supercell modeling with state-of-the-art embedding techniques, our studies provide fundamental insights into the fundamental physics of defects, aid in the identification and characterization of color centers, and generate key numerical parameters for quantum dynamics simulations.
Quantum dynamics simulation
Our work in quantum dynamics simulations of point defects focuses on developing sophisticated theoretical frameworks to model and understand the behavior of defect-related quantum systems.
Using a combination of first-principles calculations and advanced methods in open quantum dynamics, we explore the dynamics of spin defects in non-Markovian environments and investigate the fundamental interactions governing spin coherence, decoherence, and relaxation processes in solid-state defect qubits. Our approach enables the precise modeling of qubit evolution, providing critical insights into the mechanisms of quantum coherence and the influence of local environments on quantum states.
These advancements help to predict the performance of point defects in quantum sensing, communication, and computation, and are essential for optimizing defect-based qubit platforms in real-world applications.
Using a combination of first-principles calculations and effective Hamiltonian models, we explore the dynamics of spin defects in non-Markovian environments, accounting for complex interactions such as spin–phonon coupling and charge-state fluctuations.
Method development
Our methodological developments focus on advancing first-principles techniques to accurately describe the electronic structure and spin dynamics of point defects in solid-state quantum materials.
We develop hybrid computational approaches that integrate configuration interaction techniques with many-body perturbation theory, enabling precise modeling of excited-state properties and charge transition levels. Furthermore, we devise novel computational methods for high-precision hyperfine tensor calculations, which are crucial for optimizing point defect-based quantum applications (see hyperfine datasets).
Additionally, we are developing a new theoretical framework for open quantum dynamics (Budapest Open Open-Quantum Dynamics), providing deeper insights into the decoherence mechanisms of spin qubits in non-Markovian environments.