报告介绍 Abstract：　　Manipulating physical properties using the spin degree of freedom constitutes a major part of modern condensed matter physics and is very important for spintronics devices. Using the newly discovered two dimensional van der Waals ferromagnetic CrI3 as a prototype material, we theoretically demonstrated a giant magneto band structure (GMB) effect that a change of magnetization direction...

报告介绍 Abstract:　　Vanadium dioxide (VO2) has been drawing attention since its metal-insulator transition (MIT) with several orders of magnitude resistivity change at 341 K was discovered.[1,2] The MIT is accompanied with the abrupt first order structural phase transformation from a metallic tetragonal rutile (R) phase (P42/mnm), to an insulating monoclinic (M1) phase (P21/C). Up to now, most studies on e...

报告介绍 Abstract：　　Understanding excited state phenomena is at the heart of many important materials problems, such as photovoltaics, photocatalysis, plasmonics and solid-state lighting, to name but a few. In the realm of modeling and simulations, time-dependent density functional theory (TDDFT) has become one of the most powerful, versatile and popular tools for probing electronic structure and excitati...

报告介绍 Abstract： Bulk rutile RuO2 has long been considered a Pauli paramagnet. Here we report that RuO2 exhibits a hitherto undetected lattice distortion below approximately 900 K [1]. The distortion is accompanied by antiferromagnetic order up to at least 300 K with a small room temperature magnetic moment of approximately 0.05μB as evidenced by polarized neutron diffraction. Density functional theory...

报告介绍 Abstract:　　For well-defined contacts with sizes less than hundreds of nanometers, the friction force-displacement curves are characterized by the stick-slip behavior, which are very sensitive to surface atomic structure, lattice mismatch or incommensurability, sliding velocity, surrounding temperature, to name a few. While the stick-slip behavior can be modeled by the one-degree-of-freedom Tomlins...

报告介绍 Abstract:　　Density functional theory based first principles calculation provides a powerful tool to design and understand solid state materials from atomistic scale. In this seminar, I will present some of my previous results on this topic.(1)    Design a new carbon-based structure with exotic pentagon-only structural motif and novel mechanical properties.(2)    Desig...

报告介绍 Abstract： Multi-scale modeling is an ambitious program that aims at unifying the different physical models at different scales for the practical purpose of developing accurate models and simulation protocals for properties of interest. Although the concept of multi-scale modeling is very powerful and very appealing, practical success on really challenging problems has been limited. One key difficul...

报告介绍 报告人简介：　　滕加伟，1998年毕业于大连理工大学，教授级高工。现任绿色化工与工业催化国家重点实验室副主任，中国石化甲醇转化技术重点实验室主任，上海石油化工研究院首席专家。主要从事石油化工、煤化工催化技术的研究。开发的全结晶、复合孔ZSM-5分子筛催化剂和OCC成套技术在多家企业实现工业应用。作为项目负责人或技术骨干承担国家十五攻关项目、科技部973、863和中国石化科研项目三十余项。申请中国发明专利110余件，发表...

报告介绍 报告人简介：　　李金兵，中国石化北京化工研究院燕山分院副院长，教授级高级工程师。1998年自中科院大连化物所毕业后一直从事乙烯氧化制环氧乙烷银催化剂的研究开发，是目前国内唯一一家提供银催化剂技术和产品的单位。他主持或参与国家或中国石化科研项目约40项，10次获得省部级奖励或荣誉称号。他负责研究开发的高选择性YS银催化剂选择性超过90%，整体反应性能达到国际一流。申请国内外发明专利150件，71件已经获得授权，公开发表...

报告介绍 Abstract:　　Knowledge of molecular polarizabilities in condensed phases provides important information about molecular crystals, and in general about materials composed of molecular or nano-building blocks. It is of great importance for the Raman spectroscopy. We propose a first-principles method based on electronic densities to compute molecular polarizabilities in condensed phases. The method inc...

报告介绍 Abstract:：　　The understanding of low-temperature reactivity requires an accurate description of the underlying potential energy surface and the corresponding dynamics. At low temperatures, quantum effects such as zero-point energy, tunneling, and resonances becomes particularly important. In addition, many such reactions are not statistical, and as a result dynamical corrections are important. Fo...

报告介绍 Abstract:：　　Coherent Energy Transfer (ET) is a common quantum phenomenon in nano-structure mesoscopic systems. However, the notions of coherence, as well as population, are basis set dependent. We suggest an approach, based on diagonalization of the reduced system density matrix at all times, that provides a basis-set independent characterization of coherent effects in energy transfer.　　We expl...

报告介绍 报告摘要：　　传统理论认为，准二维晶体结构因其热力学不稳定性在自然界中根本找不到。直到2004年，安德烈·海姆与康斯坦丁·诺沃肖洛夫首次从高定向热解石墨上成功分离出单层石墨片——石墨烯，用事实证明二维材料可在常温常压下稳定存在。石墨烯的发现开启了二维材料的世界之门。我们发展第一性原理和团簇动力学平均场方法结合连续时间蒙特卡洛方法，系统地研究了二维材料特别是强关联系统的量子相变，获得...

报告介绍 Abstract：　　Measurement of the electric dipole moment of a fundamental particle is one way in which to search for physics beyond the Standard Model. In this talk I will review current experiments which set limits on the electric dipole moment (EDM) of the electron. All these experiments use heavy polar molecules. I will concentrate in particular on the experiment at Imperial College which uses YbF...

报告介绍 Abstract：　　Crystal symmetries and their breaking fundamentally determine the crystal topology and lead to many important physical properties in the emerging 2D materials. For example, the inversion symmetry breaking allows the presence of valley degree of freedom in 2D transition metal dichalcogenide, which is the foundation for potential valleytronics [1,2]. 　　In this talk, I will focus o...

报告介绍 Abstract：　　Two-dimensional (2D) transition metal dichalcogenide (TMDC) materials provide an attractive semiconductor option at the atomic level. These materials exhibit great promise to enable the development of novel devices in a variety of fields, including nanophotonics, valleytronics and information technology. Meanwhile, the atomic thickness of two-dimensional materials allows full access to...