Developed codes
Developed codes include:
- Highly efficient EMTO-based LSGF method (ELSGF) which can be used for accurate calculations of electronic structure of multicomponent random alloys modelled by a supercell containing up to several thousand atoms with a finite degree of the atomic short-range order and a disordered magnetic state, including approximate account of longitudinal spin-fluctuations.
For more information contact Professor Andrei Ruban .
- KKR-ASA- and EMTO-based codes for calculating effective chemical and magnetic interactions of different types of classical configurational Hamiltonians.
For more information contact Professor Andrei Ruban .
- Different types of Monte Carlo codes for statistical thermodynamic and kinetic simulations. They can be used to calculate complex systems, like interstitial alloys in a substitutional alloy, and to model magnetic transformations in alloys with specific atomic distributions.
For more information contact Professor Andrei Ruban .
- KMCLib, which is a general framework for lattice kinetic Monte Carlo (KMC) simulations for simulating the time evolution of systems of up to millions of particles in one, two or three dimensions.
The code is availabel here: github.com/leetmaa/KMCLib
For more information contact Professor Natalia Skorodumova .