能带论自洽LMTO方法计算金属铜的零温物态方程

 用密度泛函框架下的自洽LMTO方法，在计算一系列晶格常数的Cu的能带结构的基础上，计算了Cu的零温物态方程。压缩度为1.0～4.5。计算结果与两种基于实验数据的半经验方法所得结果以及Albers等人的计算结果进行了比较，其高压部分亦与带量子交换修正的TFC模型结果作了比较，说明计算结果是合理的。进一步的研究可为修正半经验方法提供依据。弄清与TFC理论的异同，对多体系统相互作用有更进一步的了解。

SELF-CONSISTENT LMTO CALCULATIONS OF THE EQUATION OF STATE AT ZERO TEMPERATURE FOR COPPER

By using the self-consistent LMTO method which is built on the framework of density finctional theory, the equation of state of fcc copper at zero temperature is calculated in the region of compression ratio from 1 to 4.5. the comparisons of our results with those obtained by two semiempirical methods, those by Albers et al. andTFC data at high pressure show clearly that the results are reasonable. The further research will be able to provide the theoretical basis for correcting the semiempirical methods, find out the similarities and differences between energy band method and TFC thery and improve the understanding of the interactions of a many body system.