2015年9月22日（周二）下午2:30，量子物質科學協同創新中心 & 物理系seminar：

報告題目： Towards efficient orbital-dependent density functionals for weak and strong correlation 報告人：張穎博士（德國馬普所，FHI）報告時間： 2015-9-22 14:30 報告地點：理科樓三樓報告廳（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. 個人簡介：張穎博士于2011年畢業于瑞典皇家理工學院，獲博士學位。2012年起在德國馬普所(FHI)進行博士後研究工作。2014年5月份，張穎博士在FHI組建自己的研究團隊，緻力于開發可用于材料體系的普适的新一代密度泛函方法。到目前為止，張穎博士共發表29篇SCI文章和一本Springer書。