Accelerated Quantum Chemistry Engine
BQChem solves the electronic structure problem for molecular systems. Electronic energy is a key quantity used to predict chemical reaction mechanisms. BQChem utilizes the latest advancements in quantum chemistry—size-consistent Brillouin-Wigner perturbation theory (sc-BW2)—to deliver cutting-edge performance and accuracy.
Highlights
Efficient implementation of a breakthrough quantum chemistry method (sc-BW2).
Up to 10x faster calculations than commercial quantum chemistry packages (e.g., Q-Chem).
Improved accuracy over conventional MP2 methods.
BQChem runs on both CPU and GPU architectures. By leveraging size-consistent Brillouin-Wigner perturbation theory (sc-BW2), it outperforms many existing quantum chemistry packages. See benchmark results for popular natural compounds and drug molecules below.
| Molecule | Orbital Count | QChem sc-BW2 | BQChem | Speedup |
|---|---|---|---|---|
| 1773 | 0.59s | 0.1s | 59x | |
| 3176 | 7.5s | 1.42s | 6.8x | |
| 8521 | 1076s | 141s | 76x |
Performance & Benefits
Up to 10x faster calculations than competing solutions.
Enhanced accuracy compared to MP2 methods.
Superior performance over the Q-Chem suite for sc-BW2 calculations.
Use BQChem to accelerate your computational drug design process at any stage: from rapid screening of molecular electronic potentials to high-accuracy QM/MM simulations.
We are continuously enhancing BQChem for compatibility with new hardware paradigms, including the Cerebras wafer-scale engine, to deliver unmatched performance for QM/MM calculations in computational drug design.
Future Developments
Support for wafer-scale engine technology (Cerebras) for large-scale simulations.
Optimized QM/MM calculations for advanced computational drug design.
Ongoing improvements in methods and performance updates.
BQChem accelerates computation of key quantities in chemical simulations, paving the way for faster, more accurate drug discovery pipelines.
Highlights
Efficient implementation of a breakthrough quantum chemistry method (sc-BW2).
Up to 10x faster calculations than commercial quantum chemistry packages (e.g., Q-Chem).
Improved accuracy over conventional MP2 methods.