【摘要】 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。更多还原

【Abstract】 Density functional theory is developed to calculate quantitatively the chemical bond. The theory is a new ab initio method other than matrix mechanics and wave mechanics. The Coulomb.inter- action is treated by multipolar expansion, so the theory is applicable to molecules, crystals and amorphous solids with short ordered range. The theory is especially suitable for the calculation of polarization and ferroelectricity of dielectrics.更多还原