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ChASE
ChASE is a modern and scalable library to solve dense Hermitian (Symmetric) algebraic eigenvalue problems based on a spectral polynomial filter. The library is fully parallelized, and is particularly effective for sequences of eigenproblems as they often arise in electronic structure theory.
- C++
- Eigensolver
- GPU
- + 6
- C++
- Cuda
- CMake
- + 6
4
26
ELECTRODE
ELECTRODE extends the atomistic simulation tool LAMMPS to model different types of electrochemical situations. Simulations are performed at constant potential or constant charge using different approaches to control potential or charge at the electrodes.
- Constant Potential Method
- Electrochemistry
- Molecular Dynamics
- C++
- Tcl
- C
- + 26
4
2