FMM-KMC Documentation¶
This is the documentation for the reference implementation of the FMM-KMC algorithm described in Fast electrostatic solvers for kinetic Monte Carlo simulations, https://arxiv.org/pdf/1905.04065.pdf.
There exists a main Python class FMMKMC that provides the interface to our implementation.
After initialisation, this class provides methods to propose and accept particle moves using the method we describe in the above paper.
This implementation supports MPI and OpenMP parallelism and is applicable to cubic systems with fully periodic, free space and Dirichlet (plate like, work in progress) boundary conditions.
We provide this implementation as an extension to the performance-portable Molecular Dynamics framework (PPMD): https://github.com/ppmd/ppmd.
The source code will be made available at https://github.com/ppmd/coulomb_kmc.
Further Documentation¶
Generated Documentation¶
- coulomb_kmc package
- Submodules
- coulomb_kmc.common module
- coulomb_kmc.kmc_direct module
- coulomb_kmc.kmc_dirichlet_boundary module
- coulomb_kmc.kmc_expansion_tools module
- coulomb_kmc.kmc_fmm module
- coulomb_kmc.kmc_fmm_common module
- coulomb_kmc.kmc_fmm_self_interaction module
- coulomb_kmc.kmc_full_long_range module
- coulomb_kmc.kmc_inject_extract module
- coulomb_kmc.kmc_local module
- coulomb_kmc.kmc_mpi_decomp module
- coulomb_kmc.kmc_octal module
- Submodules