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.
Q-Chem with BrianQC on 1GPU - GTX 1080Ti vs. Q-Chem on 8 Cores - Intel Xeon E5-2620 v4
Wall time of a single point SCF calculation
cc-pVTZ basis set (s,p,d,f)
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.
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
Runs on 64-bit Linux operating systems
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.
“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
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!