This library is a work in progress.
Quantum mechanics simulator for molecular nanotechnology.
Goals:
- Designed for GPU acceleration with OpenCL
- Perform all computations in FP32, with compensated summation when necessary.
- Real-space formalism
- Removes FFTs, an
$O(n^2\log{n})$ bottleneck. - Most DFT libraries (Gaussian, GAMESS, TeraChem) use the plane-wave/basis-set formalism. Basis sets add unnecessary complexity and obfuscate pathways to linear scaling.
- Removes FFTs, an
- Linear scaling
- Adaptive mesh refinement at the per-electron granularity, instead of the typical global granularity. This reduces the bottleneck from
$O(n^2)$ to$O(n\log{n})$ . - Linear scaling likely possible for insulators, with localized electrons.
- Adaptive mesh refinement at the per-electron granularity, instead of the typical global granularity. This reduces the bottleneck from
- No pseudopotentials
- Large-core pseudopotentials interact with the XC functional, polluting simulation results.
- Similar to the issue with the AO basis: BSSE pollutes simulation results.