Computational Core
Molecular Dynamics
Massively parallelized AIMD simulations using GPU-accelerated forces to map reaction trajectories in real-time.
Electronic Structure
Solving multi-electron systems with high-memory nodes to accommodate large basis sets and correlation effects.
HPC Data Fabric
Utilizing Lustre/GPFS for fast I/O during heavy iteration cycles and massive wavefunction checkpointing.
HPC Simulation Logic
| Phase | HPC Action | Outcome |
|---|---|---|
| Grid Generation | Spatial discretization across thousand-node HPC clusters. | High-Res Field Foundation |
| Iterative Solve | Self-Consistent Field (SCF) cycles accelerated by B200 GPU nodes. | Converged Ground State |
| Prediction | Property mapping (Excitation, Dipole) archived on Lustre tiers. | Validated Chemical Stability |