Research Line: Theoretical Foundations and Method Development
We develop and apply advanced computational and theoretical methods to model and understand the properties and behavior of materials across scales.
| Research thrusts | Research priorities | Research foci |
|---|---|---|
| Ab-initio Electronic Structure Theory | • Density Functional Theory (DFT) • Time-Dependent DFT (TDDFT) • Many-Body Perturbation Theory (GW, BSE) • Quantum embedding methods | Accurate prediction of ground-state and excited-state properties from first principles. |
| Computational Spectroscopies | • Electron spectroscopies • Vibrational spectroscopies • Optical spectroscopies • X-ray spectroscopies • Theory & modeling of local magnetic probes | Bridging length scales and linking atomistic simulations to experimental observables. |
| Machine-Learning for Atomistic Simulation | • Data-driven methods for molecular dynamics and other large-scale simulations | Accelerating exploration of complex energy landscapes through ML-enhanced approaches. |