2015年9月22日（周二）下午2:30，量子物质科学协同创新中心 & 物理系seminar：

报告题目： Towards efficient orbital-dependent density functionals for weak and strong correlation 报告人：张颖博士（德国马普所，FHI）报告时间： 2015-9-22 14:30 报告地点：理科楼三楼报告厅（C302）摘要： Nonempirical advanced density functional approaches ideally combine accuracy and tractability with transfer ability across different chemical environments and dimensionalities and overcome the shortcomings of traditional generalized gradient approximations (GGA). Starting from the exact solution of one- and two-electron systems, Bethe-Goldstone equation (BGE), we propose a nonempirical screened second-order BGE (sBGE2) correlation functional with a similar simplicity as the standard second-order perturbation theory (PT2). In conjunction with the exact exchange, the sBGE2 approximation provides an accurate description of both H2+ and H2 dissociations, constituting a big challenge in density functional theory (DFT) community. In analogy to the nonempirical extension of PBE to PBE0, the sBGE2 correlation is then taken as a building block to construct a nonempirical double-hybrid functional, termed ZRPS. The ZRPS approximation distinguishes itself by a satisfactory description of N2 and C2 dissociations which is not only a challenge for DFT but also for wave-function methods. More importantly, this difficult challenge is conquered by ZRPS together with a consistent improvement over its parent, PBE0, for various chemical situations, including atomization energies, reaction barriers and weak interaction. 个人简介：张颖博士于2011年毕业于瑞典皇家理工学院，获博士学位。2012年起在德国马普所(FHI)进行博士后研究工作。2014年5月份，张颖博士在FHI组建自己的研究团队，致力于开发可用于材料体系的普适的新一代密度泛函方法。到目前为止，张颖博士共发表29篇SCI文章和一本Springer书。