initio

Two different symmetric configurations in the electronic structure of propadiene molecule are calculated by adopting PSHONDO SCF full electronic ab initio calculation.

采用PSHONDO-SCF全电子从头算程序,对丙二烯分子不同对称性构型电子结构进行算。

This is the case of micromagnetics, which is a continuum theory that stands between quantum theories like ab-initio and macroscopic theories.

而在现有技术条件下，只有微磁很好地满足以上要求，因为它所刻画尺度空间介于微观从头算理论和宏观理论之间。