Research › Simulation
Pillar 2 · Research
Simulation
Quantum many-body dynamics, agent-based and complex-systems simulation, computational chemistry and materials modelling, and digital twins.
Modelling systems that are too entangled, too many-bodied or too adaptive to solve directly.
Simulation is the part of the field with the clearest near-term payoff, because there are systems we genuinely cannot solve any other way. A molecule of modest size already has a state space beyond classical enumeration; a market, a power grid or an epidemic is not analytically tractable at all, for different reasons.
This pillar covers both. On the quantum side we work on many-body dynamics — the behaviour of strongly interacting systems, and the numerical methods that make them tractable. On the complex-systems side we build agent-based models, where the interesting behaviour is emergent rather than derived, and we are interested in what quantum and quantum-inspired methods add to them.
Computational chemistry sits between the two, and is where simulation most often meets an experimentalist with a question.
Methods we use
- Quantum many-body dynamics — strongly correlated systems, lattice models, time evolution.
- Agent-based and complex-systems simulation — emergent behaviour, high-dimensional parameter spaces, calibration against data.
- Computational chemistry and quantum simulation — electronic structure, medicinal chemistry applications.
- Materials modelling — electronic and structural properties of functional materials.
- Digital twins and hybrid simulation — physical models coupled to live data.
Problems we apply them to
- Drug candidate screening and medicinal chemistry.
- Functional and energy materials.
- Market and macroeconomic dynamics as complex adaptive systems.
- Smart-grid behaviour under distributed generation.
- Fundamental questions in many-body quantum physics.
Active in: Finance & econometrics · Chemistry & materials · Energy & smart grids · Complex systems
Current work
- On-going
Neutral-atom quantum computing
Simulation and control for neutral-atom architectures, jointly with RCQT.
- On-going
Atom arrangement for large-scale cold-atom quantum computers
Defect-free array assembly and the optimisation problem underneath it.
People in this pillar
Dr. Parinya Udommai
Quantum many-body dynamics
Assoc. Prof. Dr. Piyarat Nimmanpipug
Computational simulation and modelling (CSML) · medicinal chemistry
Asst. Prof. Dr. Waranont Anukool
Quantum-inspired agent-based simulation · Director
Selected publications
- “Monotonic manipulation of atomic density in an isovolumetric focused-beam trap for quantum atom experiments.” ScienceAsia 51S (2025). doi
- “DFT insights into crystal plane effects of molybdenum phosphide (MoP) on the catalytic performance in deoxygenation of palmitic acid.” Catalysis Science & Technology 14, 190–201 (2024). doi
- “Controllable terahertz intersubband absorptions in ZnO/(Sb,N) co-doped ZnO quantum wells: first-principles study.” J. Phys. Chem. Solids 185, 111765 (2024). doi
See also
Algorithms that make these simulations tractable sit in Algorithm design; the compute they run on is described under Software & platforms. The physical cold-atom experiments are RCQT’s — see RCQT.
Last updated 14 September 2026.