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.
What is BrianQC?
Compatible with features of Q-Chem 5.0 or later
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.)
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
“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!