Voloshina Elena, Paulus Beate
Max-Planck-Institut für Physik komplexer Systeme, Nöthnitzer Strasse 38, D-01187 Dresden, Germany.
J Chem Phys. 2006 Jun 21;124(23):234711. doi: 10.1063/1.2206187.
The electron-correlation effects on the ground-state properties of CeO(2) are studied by ab initio quantum-chemical methods. For this purpose the method of increments is applied. It combines Hartree-Fock calculations for periodic systems with correlation calculations requiring only information of the corresponding finite-cluster calculations. Using the coupled-cluster approach for the evaluation of the individual increments, we recover 93% of the experimental cohesive energy. The lattice constant and bulk modulus are found to be in good agreement with experimental values. For comparison also the results obtained with density functional methods are presented.
采用从头算量子化学方法研究了电子关联效应对CeO₂基态性质的影响。为此，应用了增量法。该方法将周期性系统的Hartree-Fock计算与仅需要相应有限簇计算信息的关联计算相结合。使用耦合簇方法评估各个增量，我们得到了93%的实验结合能。发现晶格常数和体模量与实验值吻合良好。为作比较，还给出了用密度泛函方法得到的结果。
