BrianQC module 0.9 for Q-Chem 5.2

Released in May 2019

  • Added support for 1 electron integral calculations

  • Support of DFT XC calculations for

    • LDA

    • GGA

    • mGGA

  • Support for Volta and Turing architecture

  • Optimized memory consumption

Extending our network of collaboration partners

News in March 2019

We are extending our network of collaboration partners throughout the world. Fill in your e-mail in the box below or click on Try BrianQC and download Q-Chem and BrianQC in a bundle for free to receive more discounts later.

BrianQC supports Tesla K40

Released in March 2019

We are dedicated to support our clients with their needs hence BrianQC now supports NVIDIA Tesla K40 upon customer request.

BrianQC now supports Volta architecture

Released in February 2019

The range of NVIDIA architectures supported by BrianQC has been expanded. In addition to GPUs powered by Kepler, Maxwell and Pascal, BrianQC now supports NVIDIA Tesla V100 GPU as well.

BrianQC featured on Q-Chem webinar series

News in December 2018

BrianQC module 0.8 for Q-Chem 5.1.2

Released in December 2018

BrianQC is a new Quantum Chemistry software, which is able to fully exploit the computational power of GPUs. Its innovative compiler technique will speed up your simulations and make your Q-Chem run on GPUs. BrianQC is the first GPU Quantum Chemistry software capable of calculating high angular momentum orbitals, and highly efficient for simulating large molecules and quantum systems.

  • Compatible with features of Q-Chem 5.1.2

  • Optimized for simulating large molecules

  • Tested up to 30,000 Cartesian Gaussian basis functions

  • Full support of s, p, d, f and g-type orbitals (h is coming soon)

  • Full support for NVIDIA GPU architectures (Kepler, Maxwell, Pascal)

  • Double precision accuracy

  • Multi GPU, cloud and supercomputer support

  • Runs on 64-bit Linux operation systems

  • Speeds up Q-Chem for every calculation that uses Coulomb or Exchange integrals over Gaussian basis functions or their first analytic derivative (including HF-SCF, DFT, SCF geom. opt, DFT geom. opt for most functionals, etc.)

See BrianQC at

Q-Chem Webinar series

BrianQC module 0.7 for Q-Chem 5.1.1

Released in August 2018

BrianQC is a new Quantum Chemistry software, which is able to fully exploit the computational power of GPUs. Its innovative compiler technique will speed up your simulations and make your Q-Chem run on GPUs. BrianQC is the first GPU Quantum Chemistry software capable of calculating high angular momentum orbitals, and highly efficient for simulating large molecules and quantum systems.

  • Compatible with features of Q-Chem 5.1.1

  • Optimized for simulating large molecules

  • Tested up to 20,000 Cartesian Gaussian basis functions

  • Full support of s, p, d, f and g-type orbitals (h is coming soon)

  • Full support for NVIDIA GPU architectures (Kepler, Maxwell, Pascal)

  • Double precision accuracy

  • Multi GPU, cloud and supercomputer support

  • Runs on 64-bit Linux operation systems

  • Speeds up Q-Chem for every calculation that uses Coulomb or Exchange integrals over Gaussian basis functions or their first analytic derivative (including HF-SCF, DFT, SCF geom. opt, DFT geom. opt for most functionals, etc.)

BrianQC module 0.5 for Q-Chem 5.0

Released in May 2018

BrianQC is a new Quantum Chemistry software, which is able to fully exploit the computational power of GPUs. Its innovative compiler technique will speed up your simulations and make your Q-Chem run on GPUs. BrianQC is the first GPU Quantum Chemistry software capable of calculating high angular momentum orbitals, and highly efficient for simulating large molecules and quantum systems.

  • Compatible with features of Q-Chem 5.0

  • Optimized for simulating large molecules

  • Tested up to 13,000 Cartesian Gaussian basis functions

  • Full support of s, p, d and f-type orbitals (g and h are coming soon)

  • Full support for NVIDIA GPU architectures (Kepler, Maxwell, Pascal)

  • Double precision accuracy

  • Multi GPU, cloud and supercomputer support

  • Runs on 64-bit Linux operation systems

  • Speeds up Q-Chem for every calculation that uses Coulomb or Exchange integrals over Gaussian basis functions or their first analytic derivative (including HF-SCF, DFT, SCF geom. opt, DFT geom. opt for most functionals, etc.)

BrianQC module 0.5 for Q-Chem 5.0

BrianQC is a new Quantum Chemistry software, which is able to fully exploit the computational power of GPUs. Its innovative compiler technique will speed up your simulations and make your Q-Chem run on GPUs. BrianQC is the first GPU Quantum Chemistry software capable of calculating high angular momentum orbitals, and highly efficient for simulating large molecules and quantum systems.

  • Compatible with features of Q-Chem 5.0

  • Optimized for simulating large molecules

  • Tested up to 13,000 Cartesian Gaussian basis functions

  • Full support of s, p, d and f-type orbitals (g and h are coming soon)

  • Full support for NVIDIA GPU architectures (Kepler, Maxwell, Pascal)

  • Double precision accuracy

  • Multi GPU, cloud and supercomputer support

  • Runs on 64-bit Linux operation systems

  • Speeds up Q-Chem for every calculation that uses Coulomb or Exchange integrals over Gaussian basis functions or their first analytic derivative (including HF-SCF, DFT, SCF geom. opt, DFT geom. opt for most functionals, etc.)

May 2017

 

We are proud to be part of the Champions League of the European Union SME sector. We have been awarded the SME Instrument Phase 2 grant of European Union's Horizon 2020 under Grant Agreement No 767912.

 

March 2016

 

Our basic module is expected to be integrated and licenced by Q-Chem and goes to market in their new software release.

 

November 2015

 

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.

 

October 2015

 

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.

 

May 2015

 

Thanks to our submitted publication to the Journal of Chemical Theory and Computation 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.

 

March 2015

 

Due to further development, integrator works for h type orbitals.

 

November 2014

 

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).

 

October 2014

 

Business relation activities started with ChemAxon Ltd., Culevit Ltd. and Soft Flow Hungary Ltd.

 

September 2014

 

Our patent was evaluated with a very positive feedback by the European Intellectual Property Office.

 

March 2014

 

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).

 

September 2013

 

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.

 

 

June 2013

 

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.

 

May 2013

 

International patent has been filed under No PCT/HU2013/000051.

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