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Quantum Chemistry. Speed. BrianQC.

BrianQC is a GPU based solution to speed up the demanding calculations of quantum chemistry.

Compatible with Q-Chem (windows or linux) and Psi4. Try out BrianQC as a quantum chemical Software Development Kit (SDK) and build the application you want. If you don't have a GPU yet, use it on cloud.

BrianQC 1.3 is out! See feature list

GPU module for Q-CHEM: BrianQC

BrianQC is a GPU module for Q-Chem. It speeds up Density Functional Theory  and Hartree-Fock single point, geometry optimization and frequency calculations and many other methods.

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GPU module for Psi4: BrianQC

BrianQC speeds up Psi4 for Density Functional Theory  and Hartree-Fock single point, geometry optimization and frequency calculations.

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Use BrianQC + Psi4 on AWS cloud first without buying expensive hardware!

 
Partners
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Q-Chem Inc., USA

Having a close collaborating relationship Q-Chem and BrianQC plans to release a GPU ported quantum chemistry software based on the Q-Chem CPU version and the GPU integrator module developed by BrianQC.

PSI4 has a large living community developing actively towards new directions. Both PSI4 team and BrianQC team think this wide community can benefit a lot from using BrianQC module for their algorithms

NVIDIA as a major GPU manufacturer has close partnership with BrianQC.

There is a strong partnership between Furukawa Electric Institute of Technology and BrianQC. Furukawa have been helped BrianQC to start by providing expert knowledge and infrastructure from the beginning.

As a spinoff from PPCU the BrianQC project still has a strong collaboration with the staff of PPCU.

The HPC Competence Center (HPC CC) is responsible for promoting the High Performance Computing(HPC) and introducing the HPC infrastructure to potential academic and industrial users such as BrianQC.

GPU module for Q-Chem: BrianQC

BrianQC speeds up Q-Chem for every calculation that uses Coulomb (J), Exchange (K), or DFT Exchange Correlation (XC) integrals over Gaussian basis functions or their first analytic derivative including DFT or HF level energy evaluation, geometry optimization, and frequency calculations and many more.

BrianQC as an SDK

BrianQC combines the computing powers of GPUs, quantum chemistry and the functions of Software Development Kit (SDK). Use the functionalities of BrianQC via an easy to use API and build the application you want. The package includes several examples for easy understanding.

BrianQC capabilities

  • Runs on Windows and 64-bit Linux operating systems

  • Compatible with features of Q-Chem 5.0 or later

  • Optimized for simulating large molecules

  • Tested up to 40,000 Cartesian Gaussian basis functions

  • Full support of s, p, d, f and g-type orbitals

  • Full support for NVIDIA GPU architectures: Pascal, Volta, Turing and Ampere

  • Double-precision accuracy

 
“The fundamental laws necessary for the mathematical treatment of a large part of physics and the whole of chemistry are thus completely known, and the difficulty lies only in the fact that application of these laws leads to equations that are too complex to be solved.”

- Paul Dirac

Contact

BrianQC is a startup project in the field of quantum chemistry.

If you have questions, suggestions, want to be our beta tester or want to use our module in your quantum chemistry/material science software please contact us!