To remedy this, we propose here pairing SCAN with the non-local correlation part from the rVV10 vdW density functional, with only two empirical parameters. The resulting SCAN+rVV10 yields excellent geometric and energetic results not only for molecular systems, but also for solids and layered-...
最近在用各类泛函算bulk modulus。其他泛函还好就是SCAN 跟SCAN-rVV10会提示错误然后中断。错误提示如下：...
2.以优化结构为例，PBE+DFTD3得到的晶格参数误差普遍要达到5%甚至更多，SCAN+rVV10的话，配合足够的...
For example, in bulk black phosphorus, SCAN + rvv10 yields lattice constants in close agreement with both experiment and QMC47, and represents a considerable improvement over PBE + vdW. Concerning the phosphorene lattice con- stant along the zigzag direction, our results in Table...
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In this study, we are using variety of exchange correlation functions including PBE-GGA, PW-LDA, and nonlocal rVV10, vdW-DF3 and SCAN to correctly investigate the electronic band structures and thermoelectric properties of these compounds. We have compared our results with the previous studies ...