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BrianQC module 0.7 for Q-Chem 5.1.1

Released

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

Quantum Chemistry for the masses

 

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.)

 

 

 

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!

☎ CONTACT

info@brianqc.com
 

Who should be interested?




QC Software appliers

Research groups from all fields of science who carry out quantum chemistry or material science calculations should be interested in our product. BrianQC with its market leading performance and GPU utilization can cause a significant decrease in research cost by reducing simulation time for large molecules and mesoscopic quantum systems. This is the first GPU ported integrator to work on higher angular momentum orbitals (e.g. f, g).

GPGPU and compiler experts

BrianQC is a very unique software regarding it's architecture. The GPU kernels calculating the one and two electron integrals over Gaussian basis functions were produced by a compiler developed by the BrianQC team for this purpose only. It is not a simple code generator; it is a full-featured compiler to calculate quantum chemistry on GPUs. We are looking for partners to further develop this unique technology.

QC software developers

BrianQC is not only designed to be a standalone software. It was built as a development library for third-party quantum chemistry software developers from the beginning. Contacting us makes it possible to use our modules (currently the one- and two electron integrals over Gaussian basis functions) in your existing or new quantum chemistry software. Usage of a highly optimized module decreases cost and time of developing new solutions significantly

 

PHARMACEUTICAL INDUSTRY

The field of virtual screening in pharmaceutical R&D needs a serious speedup in simulation speed to be comparable to high throughput screening automatism. We believe that it can be reached with a software based on BrianQC. We are interested to know more about your opinion and needs on this.


CATALYST Discovery

Calculating the properties of surfaces and nano-particles can help revolutionize the ever expanding branch of industrial chemistry: catalysis. Based on our preliminary results the integrator kernels for modeling periodic systems (plane-wave and mixed basis integrals) can be compiled by the framework developed by the team of BrianQC.


NANO-STRUCTURES Development

Nano-materials and nano-structures research is a new emerging field. To take the leap to simulate mesoscopic systems with ab-initio quantum chemistry the utilization of GPU clusters is indispensable. BrianQC is planning software modules to make this leap in the near future. We are interested to have partners from this field.

 

 
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