6.2 Hartree六程 Hartree方程 ·对HP多体波函数 = 2mi Hartree Approximation:the electrons do not interact explicitly with the others,but each P,=lofe electron interacts with the medium potential given by the other electrons 变分法 +2 where: =小o血0t,间吉:+兰子,鷓子盼 J=小Φ02tdt。 -库仑双电子积分 -代表经典两个电荷密度之间的排斥作用 由中:and中,描述) Chapter 6 HFHartree方程 9 Chapter 6 HF 6.2 Hartree方程 • 对HP多体波函数 Hartree Approximation: the electrons do not interact explicitly with the others, but each electron interacts with the medium potential given by the other electrons 变分法 = ≠ = = = + N i 1 N j i j 1 ij N i 1 E Hi J 21 = = − ∇ + − = i i MA 1 iA 2 A i i i i i i i Φ (i)dτ rZ 21 H Φ (i)h Φ (i)dτ Φ (i) where: - 单电子积分项 = 1 2 2j 12 2 ij i Φ (2)dτ dτ r1 J Φ (1) -库仑双电子积分 -代表经典两个电荷密度之间的排斥作用 (由 Φi and Φj 描述)