A Fast Algorithm for Real-Time Time Dependent Density Functional Theory Simulations
Model of Cl collision with atomically thin semiconductor (MoSe2). Collision region shown in blue; red points show Cl initial positions. Simulation calculates ion energy loss based on incident and emergent velocities
Developed new algorithm for simulating excited-state systems. Method uses bigger timestep and operates ~100x faster than conventional computations.
Significance and Impact
New method reduces computational cost and makes possible real-time simulations of ultrafast phenomena on femtosecond timescales, for systems of ~100 atoms.
- Conventional computational methods cannot be used to study excited systems
- Real-time simulations model excited systems using time-dependent wave equations
- New algorithm eliminates higher-order terms and allows bigger timestep
- This reduces computational cost and increases speed of simulations
- New method can simulate processes such as excitation in photovoltaic materials and demagnetization following optical excitation