[Icqm_seminar] 4.3日Weekly Seminar

報告題目： First-principles electronic structure methods, random-phase approximation, and beyond 報告人： Xinguo Ren 報告時間： 2013年4月3日（周三）下午4:00 報告地點：理科五号樓607會議室聯系人： xswu.phys@gmail.com 吳孝松報告摘要: I will first give a brief overview of major first-principles methods in the market today used for electronic structure calculations. Then I will highlight one approach, called random-phase approximation (RPA) [1], that gets increasingly popular in recent years for ground-state total-energy calculations in chemistry and condensed-matter physics. Remarks will be given on its success as well as remaining shortcomings. As a further extension of RPA, I will introduce the renormalized second-oder perturbation theory (rPT2) [2], that combines RPA, second-order screened exchange (SOSEX), and renormalized single excitation (rSE) [3,4] contributions. Extensive benchmarks showed that rPT2 represents "the most balanced approach" for different electronic situations and is a promising candidate for general-purpose electronic-structure calculations. All these developments and benchmark calculations were carried out in and with the FHI-aims code package [5,6]. [1] X. Ren, P. Rinke, C. Joas, M. Scheffler, J. Mater. Sci. 47, 7447 (2012). [2] X. Ren, P. Rinke, G. E. Scuseria, and M. Scheffler, arXiv:1212.3674v2 (2013). [3] X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler, Phys. Rev. Lett. 106, 153003 (2011). [4] J. Paier, X. Ren, P. Rinke, G. E. Scuseria, A. Grueneis, G. Kresse, and M. Scheffler, New J. Phys. 14, 043002 (2012). [5] V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, M. Scheffler, Comp. Phys. Comm. 180, 2175 (2009). [6] X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, M. Scheffler, New J. Phys. 14, 053020 (2012). About the speaker: 任新國，男，2006年畢業于德國Augsburg大學物理研究所，獲博士學位。2006-2012年在德國柏林Fritz-Haber研究所做博士後研究。2013起任中國科技大學量子信息重點實驗室特任研究員。主要研究方向是基于第一性原理的電子結構方法的發展，程序化，和在實際材料中的應用。