Normal-mode based modeling of multi-temperature neutron data

Starting from a lattice dynamical model derived from periodic ab-initio calculations we are developing a method to refine a common vibrational model against diffraction data...我们正基于由周期性从头算（ab-initio）计算推导得到的晶格动力学模型，开发一种可针对衍射数据对通用振动模型进行精修的方法……