Han Gyu Seung Yeu In Won Ye, Kun Hee Yoon SeungJae Jeong, Tae Young Lee, Seung Cheol Hwang, Cheol Seong Choi, Jung-Hae 2024-01-12T02:36:57Z 2024-01-12T02:36:57Z 2022-09-01 2022-10 0009-2614 https://pubs.kist.re.kr/handle/201004/76004 We introduce introduces an open-source program for calculating the properties of solid solutions, "Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble" (P5Grand). P5Grand uses two main strategies to improve calculation efficiency: random configuration sampling and separate calculations of the strain energy induced by local compositional fluctuations within the grand canonical ensemble. P5Grand can efficiently calculate thermodynamic properties and any properties of interest for arbitrary solid solution as a function of temperature and composition using two input files. The efficiency of P5Grand is demonstrated by the bandgap prediction of (In,Ga)As. English Elsevier BV Temperature-dependent bandgap of (In,Ga)As via P5Grand: A Python Package for Property Prediction of Pseudobinary systems using Grand canonical ensemble Article 10.1016/j.cplett.2022.139887 1 Chemical Physics Letters, v.804 Chemical Physics Letters 804 N scie scopus 000884721700004 Chemistry, Physical Physics, Atomic, Molecular & Chemical Chemistry Physics Article TOTAL-ENERGY CALCULATIONS GAP GROWTH (InGa)As solid solution Temperature-dependent bandgap Configuration-dependent bandgap Ab initio thermodynamics Python package