Exchange energy

General discussion of quantum Monte Carlo in electronic structure theory
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jiahuinie
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Joined: Mon Aug 26, 2024 8:51 pm

Exchange energy

Post by jiahuinie »

Suppose we are using ewald potential to calculate an electron-hole fluid bilayer system, or using 1/r potential to calculate isolated 2 electron 2 hole bilayer system, how can I calculate or extract the exchange energy of the system from CASINO calculations? I noticed that in the first case CASINO will always perform a HF calculation at first, but the obtained exchange energy is not varying against the interlayer distance. I wonder is this the full exchange energy or just calculating the intralayer exchange energy against a given density?

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