SuSMoST: Surface Science Modeling and Simulation Toolkit

03 May 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


Self-assembled monolayers
Monte Carlo Simulation Method
tensor renormalization group
transfer-matrix approach
lattice model simulation
Parallel tempering
Wang-Landau method

Supplementary materials

Supporting Information


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