Research in the QDT Group
Theoretical and Computational Chemistry with some Quantum Flavor
The field of computational chemistry has undergone rapid progress in the last several decades to provide theoretical and computational tools which are now being routinely used to predict properties and uncover new insights for chemical systems. In our group, we try to use these tools to conduct detailed studies of abstract and realistic molecular systems. We also develop our own new approaches that can enable us to address the challenges encountered in the studies. The focus of our group currently lies around the field of quantum dynamics, in which we apply the universal principle of quantum mechanics (Schrödinger equation) to find out how atoms and molecules evolve over time.
More details on the specific topics can be found below:
Topic #1 – Quantum Hardware
Electronic Structure and Dynamics of Two-Dimensional Quantum Dots
Electrons in two-dimensional quantum dots (2DQDs), which are formed by applying electrostatic potential to semiconductor heterojunctions, are a promising platform for quantum simulations and quantum computing. As the behavior of 2DQDs is known to resemble that of atoms and molecules rather than periodic solids, we can harness state-of-the-art computational methods already developed in the field of quantum chemistry. We are currently building a computational platform that can perform accurate electronic structure calculations of 2DQDs, which will be subsequently extended to emulate quantum gates and quantum simulators based on 2DQDs. We aim to use this platform to evaluate the theoretical fidelities of these quantum devices and also suggest new configurations of the 2DQD systems that might exhibit utilities yet to be reported.
Topic #2 – Quantum Software
Quantum Algorithms for Quantum Dynamics
Attention and excitement regarding quantum algorithms have been recently growing due to the possibility of quantum computers and simulators for providing answers to problems that could not be practically addressed by classical supercomputers. Our group is interested in devising efficient quantum algorithms for the dynamics of open quantum systems – small quantum systems interacting with a thermal environment – which serve as a prototypical model of physical and chemical dynamics in the condensed phase. We plan to develop quantum algorithms based on the time-dependent variational principle, which can potentially lead to reliable simulations of dynamical problems even under the inevitable noise present in the current and near-term quantum computers.
Topic #3 – Quantum Thermodynamics
Energy and Entropy Flow in Open Quantum Systems
Most previous studies in the field of open quantum systems have been focused on the central quantum system, which gives limited information about the relationship between the dynamics and the structure of the environment. We envisage that more detailed insights in this direction can be gained by formulating theoretical methods that can quantify the relative contribution of individual environmental elements to the overall dynamics, in terms of heat (dissipation) and entropy (decoherence). We will start from famous perturbative quantum master equations such as Förster resonance energy transfer (FRET) and modified Redfield theory (MRT), and extend the effort to more general theories. We also plan to apply the proposed theories to analyze realistic quantum systems such as photosynthetic antenna proteins and plasmonic complexes.
Topic #4 – Machine Learning
Applications to Reaction Optimization and Force Field Development
Machine learning is nowadays widely used to build complex prediction models in a vast range of fields, and our group is also interested in applying this versatile framework to chemistry. Right now, we are considering two separate directions of application. The first is predicting and optimizing the reaction yield of organic reactions involving homogeneous catalysts, which will be carried out in close collaboration with experimental groups in our department. Another interesting subject is the development of an efficient protocol for constructing specialized force fields for general molecules, with which we want to go beyond traditional studies of reaction mechanisms based only on single-point transition states.
여기까지 왔는데도 이해가 잘 되지 않으셨다면 한국어 번역도 읽어 보세요.