The current code is based on the works of F. Busnengo et al. [1] and subsequent uses of the Corrugation Reducing Procedure (CRP) method in gas-surface dynamics available in the bibliography. This implementation adds a logistic function that controls the "amount" of CRP in the interpolation as a function of the distance of the projectile to the surface. If this code is used in any publishable study, it should include the reference: "A. S. Muzas, M. del Cueto, F. Gatti, M. F. Somers, G. J. Kroes, F. Martín and C. Diaz, Phys. Rev. B 96 205432 (2017)". That was the first paper in which our particular modified CRP method was described in detail.
This program uses github implementation haraldkl/aotus for libaotus, a library to read from LUA files directly to fortran. I have included the last tested version.
- Program for PES interpolation using the CRP method.
- It can carry out classical hamiltonian dynamics simulations, adapted to scattering processes on periodic surfaces.
- As the CRP method is only applicable to monoatomic and diatomic projectiles, the dynamics integrator has been implemented only for these two cases.
- Currently, the code can only deal with p4mm wallpaper symmetry surfaces. However, new symmetries can be implemented easily due to the modular form of the code.
- Execute install.sh script and follow the instructions. You may edit that script to add new compiler compatibilities.
As many other research-oriented codes produced during a PhD., OOP_trajtou lacks a concise documentation. Luckily, there is a lot of comments in doxygen format that could guide a potential user, but if that is not enough, I am glad to help. Contact me at [email protected].
[1] H. F. Busnengo, A. Salin and W. Dong, J. Chem. Phys. 112.17 (May 2000)