⚛️ First-Principles · First-Principles / DFT
Methodology
First-principles calculations start from the basic laws of quantum mechanics and treat multi-atom systems with maximum "non-empirical" rigor — five fundamental constants are enough to compute energies and electronic structure. They predict material structures and properties without real experiments, making them a powerful tool today for explaining experimental findings and predicting new materials.
Applications
Related projects
Transition states (NEB) ★ Flagship
Reaction barriers and pathways — flagship
Reaction pathways
Energy profiles for elementary reactions
Charge density difference
Charge transfer visualization
Density of states / bands
Electronic structure analysis
Case Studies
FAQ
90% of NEB convergence failures come from a wrong initial path or magnetic state. Our final review re-checks the INCAR parameters and the magnetic ground state before the job starts — SCF convergence success rate >98%.
Routine models are delivered in 3–7 days; NEB transition states are promised in 3 days. Overruns carry the contractual 5% penalty per day.
Every delivery includes the Computational Traceability Report: input files, pseudopotential versions, k-points and convergence criteria are all archived and traceable for life.
PIs with a high credit score can use the Express Lane, or redeem points for a Rush Voucher — delivery in as little as 48 hours.