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1 vote
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Computing energy and forces directly from machine learned wavefuntion/density

You can't do Hartree-Fock with densities, only. You need density matrices to evaluate exact exchange. However, you can do semilocal density functional calculations with knowledge of the electron ...
Susi Lehtola's user avatar
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3 votes

How do I get the energy, if I have the wavefunction?

UPDATE: I didnt read your post carefully enough. My answer is irrelevant. In your comment above you said I guess what i meant was that if I have an arbitrary state eigenfunction (approximated as the ...
Ty Sterling's user avatar
5 votes
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How do I get the energy, if I have the wavefunction?

"For a known wave function, should I not be able to determine the energy?" The wavefuncton is an eigenfunction of the Hamiltonian, and the energy is a corresponding eigenvalue of the same ...
Nike Dattani's user avatar
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