摘要
The quasiharmonic approximation(QHA)in combination with density-functional theory is the main computational method used to calculate thermodynamic properties under arbitrary temperature and pressure conditions.QHA can predict thermodynamic phase diagrams,elastic properties and temperature-and pressure-dependent equilibrium geometries,all of which are important in various fields of knowledge.The main drawbacks of QHAare that it makes spurious predictions for the volume and other properties in the high temperature limit due to its approximate treatment of anharmonicity,and that it is unable to model dynamically stabilized structures.In this work,we propose an extension to QHA that fixes these problems.
基金
funded by the Spanish MICIU/AEI/10.13039/501100011033 and European Union Next Generation EU/PRTR(TED2021-130874B-I00,PID2022-138063OB-I00,PID2021-122585-NB-C21-2,TED2021-129457B-I00,PGC2021-125518NB-I00,RED2022-134388-T,and CNS2023-144958)
by the Principado de Asturias(FICYT)and FEDER(AYUD/2021/51036)
Computer resources/technical support from the Spanish Supercomputing Network(RES)are acknowledged:Xula/CIEMAT(RES-QHS-2023-1-0027),Lusitania/Cénits-COMPUTAEX(QHS-2022-3-0032)
MareNostrum5/BSC(RES-AECT-2024-2-0010).
