摘要：动力学计算与模拟致力于从基本物理定律出发,再现或预测凝聚态系统的时间演化过程.它不仅可以帮助人们在微观层面理解实验中观测到的动力学性质,也可以帮助人们设计具有特殊动力学性质的新型材料.本文以动力学计算与模拟为题,基于“计算物理”新学科代码设置时对该研究方向的规划,综述其中相关研究进展,探讨新兴领域,并对其未来发展进行展望.

摘要：We present a full space inverse materials design(FSIMD)approach that fully automates the materials design for target physical properties without the need to provide the atomic composition,chemical stoichiometry,and crystal structure in ***,we used density functional theory reference data to train a universal machine learning potential(UPot)and transfer learning to train a universal bulk modulus model(UBmod).Both UPot and UBmod were able to cover materials systems composed of any element among 42 *** with optimization algorithm and enhanced sampling,the FSIMD approach is applied to find the materials with the largest cohesive energy and the largest bulk modulus,***-type ZrC was found to be the material with the largest cohesive *** bulk modulus,diamond was identified to have the largest *** FSIMD approach is also applied to design materials with other multi-objective properties with accuracy limited principally by the amount,reliability,and diversity of the training *** FSIMD approach provides a new way for inverse materials design with other functional properties for practical applications.

摘要：团簇是一种介于原子与块体的中间相,它具有独特的物理、化学性质。对团簇的研究不仅可以探索物质的结构和性质从原子一分子一团簇一超微粒一块体的演化规律,而且也是构成微电子器件应用的基础。为了从原子水平上设计和控制材料的结构和磁性,近年来人们把越来越多的注意力从单一元素构成的团簇转移到由多种元素构成的复合团簇上。在团簇的研究中,磁性是一个重要而有趣的研究课题,对它的研究可以探索孤立原子中的局域电子如何随团簇中的原子数的增加而成为非局域的,以及固体中的巡游磁性是如何发生的。

摘要：实验教学如何借助虚拟仿真技术有效地提升教学效果,是实验教学界普遍关注的课题.本文结合自主开发的教学实验项目,介绍我校开展虚实结合的物理实验教学的理念和实践——一种既实又虚的实验教学新模式:在不削弱现有实验训练强度的基础上,通过虚拟仿真实验帮助学生对实验内容,特别是其中的难点,有更深入、更全面的理解,以期学生能掌握实验背后的物理及实验设计思路等.