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Fock operator for closed shell system

  • Thread starter greisen
  • Start date
76
0
Hey,

The Fock operator for a closed system is given by

f = H(core) + sum (2*f - k)

where f is the Coulomb operator and k is the exchange operator. The summation goes from 1 to N/2. My questions is why is the summation to N/2 and why does one have to multiply the Coulomb operator by 2?

Thanks in advance

Best regards
 
76
0
N/2 is due to each orbital has to electrons hence 2*Coulombic.
 

Gokul43201

Staff Emeritus
Science Advisor
Gold Member
6,987
14
N/2 is due to each orbital has to electrons hence 2*Coulombic.
Correct. The spatial part of the single-particle wavefunctions for the two electrons in the same orbital are identical.
 

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