Incorporating Geminals into an Unconstrained Sum of Slater Determinants
نویسنده
چکیده
The wavefunction ψ for a system of N electrons under the time-independent, non-relativistic, multiparticle Schrödinger equation with the Born-Oppenheimer approximation is an antisymmetric function of N variables, each of the form γ = (r, σ) = ((x, y, z), σ) where σ ∈ {−1/2, 1/2} is the spin variable. A natural way to approximate ψ is as the antisymmetrization of a sum of products of functions of one electronic variable,
منابع مشابه
Capturing the Interelectron Cusp Using a Geminal Layer on an Unconstrained Sum of Slater Determinants
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