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.

Additionally use BrianQC as a quantum chemical Software Development Kit (SDK) and build the application you want.

BrianQC 1.1 is OUT

Partners

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.

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.

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

  • 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: Kepler, Maxwell, Pascal, Volta and Turing

  • Double-precision accuracy

  • Runs on 64-bit Linux operating systems

 
“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!

©2018-2020 by BrianQC.