Past exam of the quantum matter course of the University of Oxford / 2025 / 1

The Hartree-Fock method approximates the ground state wavefunction by a single Slater determinant, minimizing the expectation value of the Hamiltonian over its occupied orbitals. It retains fermionic exchange symmetry exactly within that determinant but omits electron correlation beyond a single Slater determinant.

The periodic boundary condition requires $e^{ikM}=1$, so there are exactly $M$ independent wavevectors in a Brillouin zone:The inverse discrete Fourier transform, with the sign convention of the paper, isFourier orthogonality gives the tight binding dispersion relation ${ϵ}_k=-2t\cos k$. For the interaction, first use the canonical anticommutation relations at distinct sites to write $n_{\sigma ,j}{n}_{\sigma ,j+1}=c_{\sigma ,j}^{†}{c}_{\sigma ,j+1}^{†}{c}_{\sigma ,j+1}{c}_{\sigma ,j}$. Summing its discrete Fourier transform over $j$ enforces crystal momentum conservation, givingEvery wavevector is reduced modulo $2\pi$. The phase $e^{iq}$ comes from the displacement of the second site by one lattice spacing. Equivalently replace $e^{iq}$ by $\cos q$: exchanging the two incoming and the two outgoing fermions changes $q$ to $-q$ with two cancelling fermionic signs. Thus the usual interaction vertex is $2V\cos q$ accompanied by the factor $1/(2M)$.

For each spin let ${\mathcal{F}}_{\sigma }$ contain the $N_{\sigma }$ lowest tight binding energy levels, and set $n_{\sigma }=N_{\sigma }/M$ and $C_{\sigma }=M^{-1}{\sum }_{k\in {\mathcal{F}}_{\sigma }}{e}^{ik}$. The normalized trial Slater determinant isIts nearest-neighbour one-body density matrix is $⟨c_{\sigma ,j}^{†}{c}_{\sigma ,j+1}⟩=C_{\sigma }$. By Wick's theorem, fermionic exchange symmetry subtracts the squared off-diagonal one-body density matrix from the direct contributionThis formula also specifies the finite-$M$ answer exactly, including partially filled terminal energy levels through the chosen occupied set. For $N_{\sigma }$ consecutive allowed wavevectors, $|C_{\sigma }|=|\sin (\pi N_{\sigma }/M)|/[M\sin (\pi /M)]$; its phase locates the centre of that occupied interval.

Write $\tau =|t|$. In the large-$M$ limit the Fermi sea is centred at $k_0=0$ for $t>0$ and $k_0=\pi$ for $t<0$, with Fermi wavevector $k_{F,\sigma }=\pi n_{\sigma }$ measured from $k_0$. ConsequentlyThe subtraction due to fermionic exchange symmetry is essential: replacing $⟨n_j{n}_{j+1}⟩$ by $n^2$ would discard the suppression of neighbouring equal-spin occupation. A completely filled spin band has zero kinetic energy and interaction energy $MV$, as the formula also shows.

At $N=M$, the two spin occupations per site are $x$ and $1-x$. With $\tau =|t|>0$, the trial energy per site isIts derivative is $e^{\prime }(x)=-4\tau \cos (\pi x)+V[4x-2-(2/\pi )\sin (2\pi x)]$. Since $x=0$ is a boundary point, its local minimum test is one-sided: $e^{\prime }(0)=-4\tau -2V$. At $V=-2\tau$, where this derivative vanishes, its Taylor series begins $e(x)-e(0)=(2{\pi }^2\tau /3)x^3+O(x^4)>0$ for small positive $x$. HenceThe same applies to $x=1$ by spin interchange.

The symmetry $e(x)=e(1-x)$ makes $x=1/2$ a stationary point for every $V$. Here $e^{\prime \prime }(1/2)=4\pi \tau +8V$, so the second-derivative test settles all cases except equality. Writing $y=x-1/2$, at $V=-\pi \tau /2$ the Taylor series is $e(1/2+y)-e(1/2)=({\pi }^3\tau /6)y^4+O(y^6)$. ThusThe minimizing branches interpolate continuously. To find all of them, put $u=\pi (1/2-x)$ on $0<x<1/2$. An interior stationary point obeysThe right side decreases strictly from $-\pi /2$ to $-2$, sinceThe positivity follows from $u-\sin u\cos u={\int }_0^{u}2{\sin }^{2}vdv$. There is therefore exactly one such stationary point on each side of $1/2$ when $-2<V/\tau <-\pi /2$. The signs of $e^{\prime }$ show that both are global minima, whereas $1/2$ is then a local maximum. The complete answer isThe pair merges through a supercritical pitchfork bifurcation at $V/\tau =-\pi /2$. Comparing only $e(0)$ and $e(1/2)$ would miss the intervening ground states with partial spin polarization.

For $V\gg |t|$, the leading objective is to avoid adjacent electrons of the same spin. The unpolarized Fermi sea, although optimal within the preceding restricted family, has interaction energy per site $V(1/2-2/{\pi }^2)>0$. Its cost grows linearly with $V$, while states with no forbidden neighbouring pairs have zero interaction energy.

There are two independent spinless fermion t-V chains, one for each spin. On an even ring, avoiding all neighbouring pairs allows at most $M/2$ particles in each chain. Since the total is $M$, both bounds must be saturated, and each chain must alternate occupied and empty sites. Their two independent choices give four limiting occupation patterns:The first two are Néel states with one electron per site; the last two are charge density waves alternating doubly occupied and empty sites. Opposite-spin double occupation costs nothing in this particular Hamiltonian. Each species has alternating occupation in all four patterns.

These are the exact zero-interaction ground states at $t=0$, and the limiting ordered configurations as $V/|t|\to \infty$. At large finite $V/|t|$, virtual hopping admixes configurations with forbidden pairs, producing an energy correction of order $-M|t{|}^2/V$. A finite ring can have superpositions of the ordered configurations, with possible quantum tunnelling splittings; four exactly degenerate product ground states are not implied at finite hopping. The four ordered choices describe the strong-coupling thermodynamic limit, with spontaneous symmetry breaking understood.