BrianQC GPU Acceleration Module

  • Available as an add-on for Q-Chem 5.0 or later;

  • Optimized for simulating large molecules;

  • Tested on systems up to 20,000 basis functions;

  • Supports basis sets with function of up to \(g\) angular momentum;

  • Full support for all NVIDIA GPU architectures (Kepler, Maxwell, Pascal, Volta);

  • Effectively utilizes low-cost gaming GPUs;

  • Multi-GPU and supercomputer support;

  • Mixed-precision operation delivers results with double-precision accuracy;

  • Accelerates J and K matrix and first derivative calculations;

  • GPU-accelerated XC matrix evaluation;

  • Up to 6x speedup for SCF.

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