Akimenko, Sergey
Anisimova, Galina
Fadeeva, Anastasiia
Fefelov, Vasilii
Gorbunov, Vitaly
Kayumova, Tatiana
Myshlyavtsev, Myshlyavtsev
Myshlyavtseva, Marta
Stishenko, Pavel
SuSMoST: Surface Science Modeling and Simulation Toolkit
We offer the scientific community the Surface Science Modelling and Simulation Toolkit (SuSMoST), which includes a number of utilities and implementations of statistical physics algorithms and models. With SuSMoST one is able to predict or explain the structure and thermodynamics properties of adsorption layers. SuSMoST automatically builds formal graph and tensor-network models from atomic description of adsorption complexes. So it can be routinely used for a wide class of adsorption systems. SuSMoST aids ab initio calculations of interactions between adsorbed species. In particular it generates surface samples considering symmetry of adsorption complexes. Using methods of various nature SuSMoST generates representative samples of adsorption layers and computes its thermodynamics quantities such as mean energy, coverage, density, heat capacity. From these data one can plot phase diagrams of adsorption systems, assess thermal stability of self-assembled structures, simulate thermal desorption spectra, etc.<br>
Self-assembled monolayers;Monte Carlo Simulation Method;tensor renormalization group;transfer-matrix approach;lattice model simulation;Parallel tempering;Wang-Landau method
2019-05-03
https://chemrxiv.org/articles/SuSMoST_Surface_Science_Modeling_and_Simulation_Toolkit/8068307

10.26434/chemrxiv.8068307.v1