Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels
Improved description of metal oxide stability: Beyond the random phase approximation with renormalized kernels
复制标题
改进了金属氧化物稳定性的描述：超越具有重正化核的随机相近似
DOI：
10.1103/physrevb.92.115140
复制
发表时间：
2015
影响因子：
3.7
通讯作者：
K. Thygesen
中科院分区：
文献类型：
--
作者：
Thomas S. Jauho;T. Olsen;T. Bligaard;K. Thygesen
重整化绝热PBE（rAPBE）方法最近被证明是对简单固体和分子总能量计算的无规相近似（RPA）的显着改进。在这里，我们考虑的形成能的19族I和II金属氧化物和一些过渡金属氧化物。相对于实验的平均绝对误差为0.21 eV和0.38 eV每个氧原子的rAPBE和RPA，分别，因此，rAPBE方法大大提高了金属-氧键的描述在很宽的范围内的氧化物。RPA的失败可以部分地归因于一方面氧化物的相关能与另一方面体金属和氧分子之间缺乏误差抵消，这些都被RPA单独预测得太负。我们将rAPBE的改进性能归因于其对绝对相关能量的更好描述，从而减少了对错误消除的需求。rAPBE只是一类需要进一步研究的重正化交换相关核中的一个。
The renormalized adiabatic PBE (rAPBE) method has recently been shown to comprise a significant improvement over the random phase approximation (RPA) for total energy calculations of simple solids and molecules. Here we consider the formation energies of 19 group I and II metal oxides and a few transition metal oxides. The mean absolute error relative to experiments is 0.21 eV and 0.38 eV per oxygen atom for rAPBE and RPA, respectively, and thus the rAPBE method greatly improves the description of metal-oxygen bonds across a wide range of oxides. The failure of the RPA can be partly attributed to the lack of error cancellation between the correlation energy of the oxide on the one hand, and the bulk metal and oxygen molecule on the other hand, which are all separately predicted much too negative by the RPA. We ascribe the improved performance of the rAPBE to its significantly better description of absolute correlation energies which reduces the need for error cancellation. The rAPBE is just one out of an entire class of renormalised exchange-correlation kernels which should be further investigated.