SuSMoST: Surface Science Modeling and Simulation Toolkit

Akimenko, Sergey S., Anisimova, Galina D., Fadeeva, Anastasiya I., Fefelov, Vasiliy F., Gorbunov, Vitaliy A., Kayumova, Tatyana R., Myshlyavtsev, Alexander V., Myshlyavtseva, Marta D. and Stishenko, Pavel V. 2020. SuSMoST: Surface Science Modeling and Simulation Toolkit. Journal of Computational Chemistry 41 (23) , pp. 2084-2097. 10.1002/jcc.26370

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Abstract

We present to the scientific community the Surface Science Modeling and Simulation Toolkit (SuSMoST), which includes a number of utilities and implementations of statistical physics algorithms and models. With SuSMoST it is possible to predict or explain the structure and thermodynamic properties of adsorption layers. SuSMoST automatically builds formal graph and tensor-network models based on atomic description of adsorption complexes and helps to do ab initio calculations of interactions between adsorbed species. Using methods of various nature SuSMoST generates representative samples of adsorption layers and computes its thermodynamic quantities such as mean energy, coverage, density, and heat capacity. From these data one can plot phase diagrams of adsorption systems, assess thermal stability of self-assembled structures, simulate thermal desorption spectra, and so forth.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Publisher:	Wiley
ISSN:	0192-8651
Last Modified:	08 Sep 2021 11:30
URI:	https://orca.cardiff.ac.uk/id/eprint/143481

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