We know that we can find the electron density of an atom from the density matrix and overlap matrix elements as the number of electrons directly related to the number of occupied orbitals. even we can calculate the Mulliken charge density of the atom by subtracting the electron density from the nuclear charge. Now suppose I want to see the hole distribution in atoms. here in that case we need hole density per atom.
Is there any fundamental equation to find hole density?? can you please suggest me that how can I suggest this problem?
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