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有限温度下材料性质的模拟，依据玻恩-奥本海默近似，要求人们对电子结构和原子核的运动分别进行准确的描述。近年来，随着第一性原理电子结构计算方法的发展，电子的量子描述己达到相当的精确度，而与之相应的原子核运动却很大程度停留在经典描述的层次。
核量子效应的第一性原理模拟:方法与应用
【摘 要】
：
有限温度下材料性质的模拟，依据玻恩-奥本海默近似，要求人们对电子结构和原子核的运动分别进行准确的描述。近年来，随着第一性原理电子结构计算方法的发展，电子的量子描述己达到相当的精确度，而与之相应的原子核运动却很大程度停留在经典描述的层次。
【机 构】
：
北京市海淀区颐和园路五号北京大学物理学院,100871
【出 处】
：
第十二届国际凝聚态理论与计算材料学会议(The 12th International Conference on Con
【发表日期】
：
2013年11期
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