论文标题
来自自旋组分尺度MP2的共价和离子固体的精确热化学
Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2
论文作者
论文摘要
我们研究了自旋组分尺度的二阶Møller-Plesset扰动理论（SCS-MP2）的晶格常数，散装模量和12个简单，三维，共价和离子半导体和离子半导体和绝缘子的粘合能的预测。我们发现SCS-MP2和更简单的缩放型相对Spin MP2（SOS-MP2）产量预测，这些预测与MP2的良好性能显着改善。具体而言，与零点振动校正的实验值相比，SCS-MP2（SOS-MP2）的平均绝对误差为晶格常数的0.015（0.017）Å，散装模量的3.8（3.7）GPA，对于坐标较大的coles for and Leadsy的corhissive for n of tos for的colk Modulus和0.06（0.06（0.08）EV。我们考虑对自旋缩放参数进行重新聚集，发现这些固体的最佳参数与已经在分子量子化学中常用的固体非常相似，这表明良好的可传递性和可靠的未来对绝缘体表面化学应用的应用。
We study the performance of spin-component-scaled second-order Møller-Plesset perturbation theory (SCS-MP2) for the prediction of the lattice constant, bulk modulus, and cohesive energy of 12 simple, three-dimensional, covalent and ionic semiconductors and insulators. We find that SCS-MP2 and the simpler scaled opposite-spin MP2 (SOS-MP2) yield predictions that are significantly improved over the already good performance of MP2. Specifically, when compared to experimental values with zero-point vibrational corrections, SCS-MP2 (SOS-MP2) yields mean absolute errors of 0.015 (0.017) Å for the lattice constant, 3.8 (3.7) GPa for the bulk modulus, and 0.06 (0.08) eV for the cohesive energy, which are smaller than those of leading density functionals by about a factor of two or more. We consider a reparameterization of the spin scaling parameters and find that the optimal parameters for these solids are very similar to those already in common use in molecular quantum chemistry, suggesting good transferability and reliable future applications to surface chemistry on insulators.
