1
$\begingroup$

Suppose I have two fermionic number states in different bases, with the same particle number $N$ - call them $|\Psi\rangle$ and $|\Phi\rangle$. In the position basis, I can write the many-body wavefunctions as the Slater determinants: $$ \Psi(x_1,x_2,\dots)=\frac{1}{\sqrt{N!}}\det(\overline{\psi}) $$ $$ \Phi(x_1,x_2,\dots)=\frac{1}{\sqrt{N!}}\det(\overline{\phi}) $$ where: $$\overline{\psi}=\begin{bmatrix}\psi_1(x_1)&\psi_2(x_1)&\dots&\psi_N(x_1)\\\psi_1(x_2)&\psi_2(x_2)&\dots&\psi_N(x_2)\\\vdots&\vdots&\ddots&\vdots\\\psi_1(x_N)&\psi_2(x_N)&\dots&\psi_N(x_N)\end{bmatrix}$$ $$\overline{\phi}=\begin{bmatrix}\phi_1(x_1)&\phi_2(x_1)&\dots&\phi_N(x_1)\\\phi_1(x_2)&\phi_2(x_2)&\dots&\phi_N(x_2)\\\vdots&\vdots&\ddots&\vdots\\\phi_1(x_N)&\phi_2(x_N)&\dots&\phi_N(x_N)\end{bmatrix}$$

Suppose now that I know the $\psi_n,\phi_n$, and I wish to calculate $\langle\Psi|\Phi\rangle=\int d\mathbf{x} \Psi^*(\mathbf{x})\Phi(\mathbf{x}) $. Is there a tractable way to compute this? I guess I could use the fact that $\det(\overline{\Psi}^\dagger\overline{\Phi})=\det(\overline{\Psi}^\dagger)\det(\overline{\Phi})$ to construct the integrand, then integrate over all spatial dimensions. But this seems truly horrendous: an $N\times N$ matrix multiplication and determinant calculation, then $N$ spatial integrations. I don't believe it could actually be that complicated. Is there a simplification I'm missing that will let me tractably compute this? I am hoping it would reduce to something like this: $$ \sum_n\int dx \phi_n^*(x)\psi_n(x) $$ but properly antisymmetrized so that it is invariant under exchange of particle identities. I'm totally stumped on how to simplify to a form like that, though.

$\endgroup$

1 Answer 1

2
$\begingroup$

The overlap of the two Slater determinants is given by the determinant of the matrix containing all mutual orbital overlaps. The paper "Efficient and Flexible Computation of Many-Electron Wave Function Overlaps" J. Chem. Theory Comput., 2016, 123, 1207-1219 has the derivation you are looking for and goes into great detail about an efficient implementation.

$\endgroup$

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service and acknowledge you have read our privacy policy.

Not the answer you're looking for? Browse other questions tagged or ask your own question.