Szabo-Ostlund. Exercise 2.13 Evaluate the matrix element r |O1 |s , where O1 is a sum of one-electron a b operators h(i).

Background Slater determinant short hand notation for normalized determinant, including the normalization constant, only showing diagonal elements, (Szabo-Ostlund eq 2.38): (x1 , x2 , ..., xN ) = |i (x1 )j (x2 ) k (xN ) Electron labels always chosen to be in order x1 , x2 , ..., xN , further shortening of notation (Szabo-Ostlund eq 2.39): (x1 , x2 , ..., xN ) = |i j k Interchange of two columns changes sign of determinant (Szabo Ostlund eq 2.40): | m n = | n m Denition of Hartree-Fock ground state (Szabo-Ostlund eq 2.64): |0 = |1 2 a b N Denition of singly excited state (Szabo-Ostlund eq 2.65): |r = |1 2 r b N a Example (p.69): To use the rules from tables 2.3/2.4 and 2.5/2.6, the determinants |K and |L need to be in maximum conincidence: 1 = |abcd 2 = |crds 2 can be rearranged by switching columns and introducing minus sign: 2 = |crds = |crsd = |srcd then 1 |O1 |2 = 0 (case 3, table 2.3). Exercise: Now r |O1 |s . a b If a = b and r = s: The matrix element is 0 according to case 3 of table 2.3. If a = b and r = s: The matrix element is written as r b |O1 | a s . Now, on the left side, I switch the two spin-orbitals, to bring the spin-orbitals a and b into maximum conicidende, since from the denition they are equal and evaluate the matrix element using case 2 from table 2.3. This introduces a minus sign: r b |O1 | a s = b r |O1 | a s = r|h|s (Case 2) However, this should be r|h|s , without a minus. Where am I going wrong here??? 1