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Atomic and Condensed Matter
How to calculate the basis function energy from DFT programs?
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[QUOTE="TeethWhitener, post: 6181995, member: 511972"] There is a fundamental misunderstanding here. Linear combinations of the basis functions are used to construct energy eigenstates (##\psi_j=\sum_i a_i\phi_i##). It is an odd question to talk about the energies of the basis functions; they are really only mathematical constructs. [I]That said[/I], you can certainly take the full Hamiltonian for the system in question and operate it on a basis function (which will in turn be a linear combination of energy eigenstates ##\phi_j=\sum_i b_i \psi_i##). This will return a weighted list of energy eigenstates. You could get an [I]average[/I] energy of the system by taking the expectation value of the Hamiltonian for a basis function ##\langle \phi_j|H|\phi_j\rangle##. But I'm not sure if that procedure would give you any useful information. [/QUOTE]
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How to calculate the basis function energy from DFT programs?
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