On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction
In this Note, we propose a new perspective on the foundations of the exact factorization (EF) representation of the molecular wavefunction,1,2 strengthening its connection to the more traditional Born–Huang (BH) representation, which invokes an expansion of the molecular wavefunction in terms of a basis of electronic states.3,4 In particular, we demonstrate that EF is the representation of the molecular wavefunction in terms of eigenstates of the density operator…
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