最优化“调控”区间分离密度泛函理论的研究进展

发布时间：2018-10-09 16:23

【摘要】：发展精确、高效的交换-关联泛函一直是密度泛函理论工作者所追求的神圣目标。传统密度泛函被证实在计算原子或分子体系的某些基态和激发态性能时存在困难,而且预测不具有普适性;另一方面,一些高水平方法如耦合簇(CC)理论和基于格林函数(G)和屏蔽库仑作用(W)近似的多体微扰理论(MBPT),尽管相对精确但往往需要消耗昂贵的计算成本,因而其研究体系的尺寸和实用性受到了很大的限制。近年来,"最优化"调控区间分离泛函的发展在一定程度上使得上述问题得到改善,尤其是在消耗较少的计算成本前提下能够达到与高水平方法相媲美的预测精度,引起了越来越多的关注。本文首先简要回顾了密度泛函领域的理论背景,在区间分离密度泛函理论的基础上,重点介绍了最优化"调控"的概念;并且结合近期的理论工作对其在实际计算时的表现进行评价;最后,就最优化"调控"方法的前景和应用进行了展望。
[Abstract]:The development of precise and efficient exchange-relational functional is a sacred goal pursued by density functional theorists. The traditional density functional has proved that it is difficult to calculate the properties of some ground and excited states of atomic or molecular systems, and the prediction is not universal; on the other hand, Some high level methods such as coupled cluster (CC) theory and multibody perturbation theory based on Green function (G) and masking Coulomb interaction (W) approximation (MBPT), are relatively accurate but often require high computational cost. Therefore, the size and practicability of the research system are greatly limited. In recent years, the development of the "optimal" regulation interval separation functional has improved the above problems to some extent, especially the prediction accuracy comparable to that of the high level method under the condition of less calculation cost. It has attracted more and more attention. In this paper, the theoretical background of density functional field is reviewed briefly. On the basis of interval separation density functional theory, the concept of optimization "regulation" is introduced emphatically. Finally, the prospect and application of optimization "regulation" method are prospected.
【作者单位】：华东师范大学物理与材料科学学院精密光谱科学与技术国家重点实验室;武汉大学化学与分子科学学院;
【基金】：国家自然科学基金(11474096, 51203121, 21603074) 中国博士后科学基金(2014M561435)资助项目~~
【分类号】：O641.1

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