2014年9月12日下午，王保田副教授在材料与化工过程多尺度模拟计算国际研讨会上做邀请报告。
报告题目：DFT Study of Actinides

会议简介：
近三十年来，全球计算材料模拟研究得到了惊人的发展，为探讨和交流该领域的最新进展及趋势，“材料及化工过程多尺度模拟计算国际研讨会”已在欧洲和美国成功举办了四届，得到该领域科研人员的热情参与，并获得了很好的效果。 　　　本次会议于2014年9月11日～9月13日在中国大连由大连理工大学三束材料改性教育部重点实验室和北京泰科博思科技有限公司联合举办。会议邀请了孙淮教授(上海交通大学）、Stan Moore(Sandia National Labs, USA, LAMMPS开发组成员）、Niri Govind (Pacific Northwest National Laboratory, USA, NWChem开发组成员）、Peter Schiffels(德国弗劳恩霍佛研究所）、AndreeasBick(Scienomics公司）、Xenophon Krokidis（Scienomics公司）等该领域国内外专家介绍他们在材料计算领域的前沿研究成果，安排了海报张贴报告交流，评选了“最佳墙报奖”，举办了MAPS多尺度材料及化工过程模拟软件平台交流会。

王保田副教授报告简介：
Due to their critical importance in the nuclear fuel cycle and to the complex electronic structure arising from partially occupied 5f orbital, actinides have attracted extensive attentions. By means of the local density approximation (LDA), generalized gradient approximation (GGA), LDA+U, and GGA+U approaches, we have systematically studied the structural, electronic, mechanical, thermodynamic properties, and pressure-induced structural transition of actinide dioxides, hydrides, carbides, and nitrides. To properly describe the strong correlation in 5f electrons, we have optimized U parameter in calculating the total energy, lattice parameters, and bulk modulus at nonmagnetic, ferromagnetic, and antiferromagnetic magnetic configurations for experimentally reported structures. Best agreements with experiments are obtained by tuning the effective Hubbard parameter U at around 4 eV within LDA+U approach for actinide dioxides (UO2, NpO2, PuO2, and AmO2), (U, Pu)O2, and UH3, around 2 eV within the GGA+U approach for uranium nitrides, and around 3 eV within the GGA+U approach for uranium carbides. After carefully testing the validity of the ground-state calculations, we have further investigated the bonding nature, elastic constants, various moduli, Debye temperature, hardness, ideal tensile strength, and phonon dispersion for these actinides. Some thermodynamic properties, e.g., equation of states, Gibbs free energy, volume thermal expansion, specific heat, entropy, melting points, lattice thermal conductivity were also calculated. In some cases, the spin-orbit coupling (SOC) was included in our calculations.

另外，我所博士生郑晶晶在会议期间做了墙报并被评为一等奖。



详细内容参见会议网站http://www.tech-box.com.cn/scimeeting2014.html.