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在计算LiH晶体结合能时,将离子间多体关联效应和离子压缩效应当作两个独立的物理机理同时引入晶体能量表达式,未引入可调参数而直接计算电子交换能.结果表明多体交换关联效应对体系的常压和高压特性都具有显著影响.当考虑最邻近和次邻近离子贡献时,等温状态方程的计算结果与实验观测数据在0—90GPa压力范围相一致.
In calculating the binding energy of LiH crystal, the intermolecular multibody correlation and ion compression effects are taken as two independent physical mechanisms to introduce the energy expression of the crystal at the same time, and the electron exchange energy is directly calculated without the adjustable parameter.The results show that the multibody The exchange-correlation effect has a significant effect on both the atmospheric pressure and the high-pressure properties of the system.When considering the contributions of the nearest neighbor and the neighboring neighbor ions, the calculated results of the isothermal equation are in agreement with the experimental observation data in the pressure range of 0-90 GPa.