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The relation between the correlation energy and the entanglement is analytically constructed for the Moshinskys model of two coupled harmonic oscillators. It turns out that the two quantities are far to be proportional, even at very small couplings. A comparison is made also with the 2-point Ising model.
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We benchmark angular-momentum projected Hartree-Fock calculations as an approximation to full configuration-interaction results in a shell model basis. For such a simple approximation we find reasonably good agreement between excitation spectra, including for many odd-$A$ and odd-odd nuclides. We frequently find shape coexistence, in the form of multiple Hartree-Fock minima, which demonstrably improves the spectrum in the $sd$- and $pf$-shells. The complex spectra of germanium isotopes present a challenge: for even $A$ the spectra are only moderately good and those of odd $A$ bear little resemblance to the configuration-interaction results. Despite this failure we are able to broadly reproduce the odd-even staggering of ground state binding energies, save for germanium isotopes with $N > 40$. To illustrate potential applications, we compute the spectrum of the recently measured dripline nuclide $^{40}$Mg. All in all, projected Hartree-Fock often provides a better description of low-lying nuclear spectra than one might expect. Key to this is the use of gradient descent and unrestricted shapes.
The localized Hartree-Fock potential has proven to be a computationally efficient alternative to the optimized effective potential, preserving the numerical accuracy of the latter and respecting the exact properties of being self-interaction free and having the correct $-1/r$ asymptotics. In this paper we extend the localized Hartree-Fock potential to fractional particle numbers and observe that it yields derivative discontinuities in the energy as required by the exact theory. The discontinuities are numerically close to those of the computationally more demanding Hartree-Fock method. Our potential enjoys a direct-energy property, whereby the energy of the system is given by the sum of the single-particle eigenvalues multiplied by the corresponding occupation numbers. The discontinuities $c_uparrow$ and $c_downarrow$ of the spin-components of the potential at integer particle numbers $N_uparrow$ and $N_downarrow$ satisfy the condition $c_uparrow N_uparrow+c_downarrow N_downarrow=0$. Thus, joining the family of effective potentials which support a derivative discontinuity, but being considerably easier to implement, the localized Hartree-Fock potential becomes a powerful tool in the broad area of applications in which the fundamental gap is an issue.
As the search continues for useful applications of noisy intermediate scale quantum devices, variational simulations of fermionic systems remain one of the most promising directions. Here, we perform a series of quantum simulations of chemistry the largest of which involved a dozen qubits, 78 two-qubit gates, and 114 one-qubit gates. We model the binding energy of ${rm H}_6$, ${rm H}_8$, ${rm H}_{10}$ and ${rm H}_{12}$ chains as well as the isomerization of diazene. We also demonstrate error-mitigation strategies based on $N$-representability which dramatically improve the effective fidelity of our experiments. Our parameterized ansatz circuits realize the Givens rotation approach to non-interacting fermion evolution, which we variationally optimize to prepare the Hartree-Fock wavefunction. This ubiquitous algorithmic primitive corresponds to a rotation of the orbital basis and is required by many proposals for correlated simulations of molecules and Hubbard models. Because non-interacting fermion evolutions are classically tractable to simulate, yet still generate highly entangled states over the computational basis, we use these experiments to benchmark the performance of our hardware while establishing a foundation for scaling up more complex correlated quantum simulations of chemistry.
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be compared to the conventional computational devices. This review comprehensively investigates the applications and overview of quantum computational chemistry, including a review of the Hartree-Fock method for quantum information scientists. Quantum algorithms, quantum phase estimation, and variational quantum eigensolver, have been applied to the post-Hartree-Fock method.
We demonstrate a Fock-state filter which is capable of preferentially blocking single photons over photon pairs. The large conditional nonlinearities are based on higher-order quantum interference, using linear optics, an ancilla photon, and measurement. We demonstrate that the filter acts coherently by using it to convert unentangled photon pairs to a path-entangled state. We quantify the degree of entanglement by transforming the path information to polarisation information, applying quantum state tomography we measure a tangle of T=(20+/-9)%.
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