- Won European Union's Horizon 2020 grant (No 767912.)
- Our basic module is expected to be integrated and licenced by Q-Chem and goes to market in their new software release.
- QC Lab project scored over the threshold of the H2020 - SME Instrument Phase2 call obtaining Seal of Excellence certification delivered by the European Commission. The proposal also received recognition for the Hungarian Enterprise Europe Network. Since the last submission we were continuously working on the project, going further on the development and building business relationships, which are included now in the current proposal.
- New article published in Journal of Chemical Theory and Computation (Tornai, Gábor; Ladjánszki, István; Rák, Ádám; Kis, Gergely and Cserey, György “Calculation of quantum chemical two-electron integrals applying compiler technology on GPU" 2015).
- New patent submitted for the Hungarian Intellectual Property Office (Simulation software consumer interface; P1500504) and previous national patent extended to Europe and USA.
- Due to the above publication StreamNovation Ltd. started business negotiation with one of the biggest quantum chemistry simulator developers, Q-Chem Inc. Their objective is to integrate our QC Lab module into their widely used, market leader software. The collaboration has already started with regular discussions.
- Due to further development, integrator works for h type orbitals.
- Integrators work for d and f type orbitals, thus we can calculate on higher orbitals, therefore we can reach higher accuracy compared to the competitive solution, NWChem interface. The result was published in Chemical Physics Letters. (Rák, Ádám, and György Cserey. "The BRUSH algorithm for two-electron integrals on GPU." Chemical Physics Letters (2015).
- Business relation activities started with ChemAxon Ltd., Culevit Ltd. and Soft Flow Hungary Ltd.
- Our patent was evaluated with a very positive feedback by the European Intellectual Property Office.
- Integrators work for s and p type orbitals. Our new compiler technology works for single and double precision code generation. Based upon our numerical experiments, we concluded that our integration scheme leads to a speedup factor of 7-50x and 100-150x in case of double and single precision, respectively, meaning that a 3 weeks simulation run can be reduced for a few hours (depending on the molecule and the task). A demonstration of our approach took place together with several experts of quantum chemistry, who provided us feedback. They had the chance to test our program and calculate molecules of their interest. In their congruent opinion, our integration architecture could be highly advantageous compared to all the other alternative tools (regarding speed, accuracy, simulation run on high orbitals).
- Our approach has been compared to the GPL licensed quantum chemistry program NWChem and the non-free program MRCC. In each test case, our approach provided a sufficiently accurate result of chemically interesting quantities.
- Systems having only s and p type orbitals have been extensively tested. From our experiments, it has turned out that using our integrator architecture may lead up to three orders of magnitude speed-up.
- International patent has been filed (PCT/HU2013/000051).