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How far can an $N$-fermion wavefunction be from the nearest Slater determinant?

Mathematics Asked on October 8, 2020

Consider a system of $N$ non-relativistic spin-$0$ fermions in $D$-dimensional space, all of the same species. The wavefunction of such a system can be represented by a function $psi(mathbf{x}_1,…,mathbf{x}_N)$, where each boldface argument is a point in $D$-dimensional space, and the function is antisymmetric with respect to permutations of those $N$ points. The inner product is the usual one:
$$
newcommand{la}{langle}
newcommand{ra}{rangle}
la psi|phira
equiv int_{mathbf{x}_1,…,mathbf{x}_N}
psi^*(mathbf{x}_1,…,mathbf{x}_N)
phi(mathbf{x}_1,…,mathbf{x}_N).
$$

Let $S$ be the set of non-zero wavefunctions of the form
$$
sum_pi (-1)^piprod_{k=1}^N psi_k(mathbf{x}_{pi(k)})
$$

where the sum is over permutations of the $N$ arguments. Such a wavefunction is sometimes called a Slater determinant.

For $Ngeq 2$, does the quantity
$$
max_{|srain S}
frac{la psi|sra,la s|psira}{la psi|psira,la s|sra}
tag{1}
$$

have a non-zero minimum value among all non-zero vectors $|psira$ in the Hilbert space? If so, what is that minimum value as a function of $N$ and $D$?

2 Answers

There is no minimum, at least for $N=2$.

Without loss of generality, we can assume that all wavefunctions in the problem have norm $1$.

Restricting to $D=1$, we perform the change of coordinates $u=(x_1+x_2)/sqrt2,quad v=(x_1-x_2)/sqrt2$ and consider the wavefunction

$$psi(u,v)=sqrt{frac{2pi}{varepsilon}} v: e^{-frac{pi}{2}(v^2/varepsilon+u^2varepsilon)}$$

for $varepsilon>0$. This function is even in $u$ and odd in $v$, so it is antisymmetric in the original coordinates. The integral of its square over all space is

$$iint psi(u,v):du:dv= iint frac{2pi}{varepsilon} v: e^{-pi(v^2/varepsilon+u^2varepsilon)} = frac{2pi}{varepsilon} frac{varepsilon^{3/2}}{2pi}varepsilon^{-1/2}=1.$$

On the other hand, we have

$$psi(u,v)= -2 sqrt{frac{2}{pi}}varepsilon: e^{-frac{pi}{2}u^2varepsilon}:frac{d}{dv} left( frac{1}{sqrt{2varepsilon}} e^{-frac{pi}{2}v^2/varepsilon}right).$$

As $varepsilonto 0$, he term inside the derivative is a nascent delta, while the exponential term outside is $1+O(varepsilon)$.

Now we return to the original coordinates, and consider any (normalized) wavefunction of the form

$$s(x_1,x_2)=f(x_1)g(x_2)-f(x_2)g(x_1),$$

as in the problem. The inner product $langle s | psi rangle$ can be computed by using the properties of the Dirac delta derivative to perform the integration on $x_2$. The result is

$$K varepsilon int (f'(x)g(x)-f(x)g'(x)) :dx + O(varepsilon^2),$$

for some unimportant constant $K$. This can be made as small as we want by decreasing $varepsilon$.

If I'm not mistaken, this can be generalized to $D>1$ by taking $psi$ to be the product of the former function in the first pair of coordinates by nascent Dirac deltas in the other coordinates.

Correct answer by pregunton on October 8, 2020

Curiously I am working on this subject in my research in Theoretical Chemistry. An analytical expression to this is unknown, except for $N=2$ (see 10.1103/PhysRevA.64.022303 or 10.1103/PhysRevA.89.012504). For the general case an analytical expression is unlikely to be possible, and an optimisation over S is required, such as discussed in 10.1103/PhysRevA.89.012504 (although they consider a more general set $S$, you question is a particular case). The set you named as $S$ is actually close related to the Grassmannian (as you probably know, considering the tags you added): If you consider the equivalence classes upon the relation $psi sim lambda psi$, $lambda$ a non zero scalar you have an manifold isomorphic to the Grassmannian.

When (hopefully soon) my research on this subject gets published, I will be happy to share it here.

Answered by Yuri Aoto on October 8, 2020

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