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将密度函数理论发展用于化学键定量计算，这是一种既非矩阵力学亦非波动力学的新的量子力学第一原理方法；可适用于分子，晶体，和具有近程有序的非晶态，其中用多极展开处理了库仑作用，故特别适用于计算电介质的极化和铁电性。
The development of density function theory for chemical bond quantification is a new first principle of quantum mechanics that is neither matrix mechanics nor wave mechanics; it can be applied to molecules, crystals, and amorphous with short-range order , Which deal with the multi-pole Coulomb effect, it is particularly suitable for the calculation of dielectric polarization and ferroelectric.