Are we van der Waals ready?

被引:152
作者
Bjorkman, T. [1 ]
Gulans, A. [1 ]
Krasheninnikov, A. V. [1 ,2 ]
Nieminen, R. M. [1 ]
机构
[1] Aalto Univ, Sch Sci, COMP, Aalto 00076, Finland
[2] Univ Helsinki, Dept Phys, Helsinki 00014, Finland
基金
芬兰科学院;
关键词
ELASTIC-CONSTANTS; ELECTRON-GAS; THERMAL-CONDUCTIVITY; DIELECTRIC-CONSTANT; NEUTRON-SCATTERING; ENERGY; GRAPHITE; SURFACE; COMPRESSIBILITY; PRESSURE;
D O I
10.1088/0953-8984/24/42/424218
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions with weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are the local-density approximation, semi-empirical force fields, non-local van der Waals density functionals and the random-phase approximation. We investigate the equilibrium geometries, elastic constants and binding energies of a large and diverse set of compounds and arrive at conclusions about the reliability of the different methods. The study also points to some directions of further development for the non-local van der Waals density functionals.
引用
收藏
页数:11
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