摘要
将陈-莫比乌斯公式作了进一步推广。用修正的莫比乌斯反演公式解决了Ewald求和的反问题——由晶体中原子所受的总势求得原子间的对势。对几种典型晶体结构,提出了基于迭代法的算法及相应的存储结构。分析了算法的稳定性及误差,并进行了试算。
Chen Mobius inverse formula is further generalized. This generalized formula is applied to solve the inverse problem of pairwise interaction in 3D lattice. After discussing structural characters of several typical perfect crystals, we give an algorithm based upon iterative methed with numerical examples. Stability and error of this algorithm are analyzed.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1992年第11期1737-1744,共8页
Acta Physica Sinica
