库仑矩阵

库仑矩阵(英语:Coulomb matrix),是用来表示分子笛卡尔坐标系集合和核电荷矩阵

其中,非对角元素对应原子I和J之间的库仑排斥,对角元素对应拟合核电荷得到的原子能量[1]

参考资料

  1. ^ Rupp, Matthias; Tkatchenko, Alexandre; Müller, Klaus-Robert; von Lilienfeld, O. Anatole. Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning. Physical Review Letters. 2012-01-31, 108 (5): 058301. doi:10.1103/PhysRevLett.108.058301.