SuSMoST: Surface Science Modeling and Simulation Toolkit,Journal of Computational Chemistry

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SuSMoST: Surface Science Modeling and Simulation Toolkit
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-07-03 , DOI: 10.1002/jcc.26370
Sergey S Akimenko ₁ , Galina D Anisimova ₁ , Anastasiya I Fadeeva ₁ , Vasiliy F Fefelov ₁ , Vitaliy A Gorbunov ₁ , Tatyana R Kayumova ₁ , Alexander V Myshlyavtsev ₁ , Marta D Myshlyavtseva ₁ , Pavel V Stishenko ₁

Affiliation

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.

中文翻译：

SuSMoST：表面科学建模和仿真工具包

我们向科学界展示了表面科学建模和仿真工具包 (SuSMoST)，其中包括许多实用程序和统计物理算法和模型的实现。使用 SuSMoST 可以预测或解释吸附层的结构和热力学特性。SuSMoST 基于吸附复合物的原子描述自动构建形式图和张量网络模型，并有助于从头计算吸附物质之间的相互作用。使用各种性质的方法 SuSMoST 生成吸附层的代表性样本并计算其热力学量，例如平均能量、覆盖率、密度和热容。从这些数据可以绘制吸附系统的相图，评估自组装结构的热稳定性，

更新日期：2020-07-03

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