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Register a new userTowards quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states
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This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last few decades especially in supporting the experimental effort at light sources. Results obtained with the QPE are compared with various high-accuracy many-body techniques developed to describe core-level states. The feasibility of the quantum phase estimator in identifying classes of challenging shake-up states characterized by the presence of higher-order excitation effects is also discussed.
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The possibility of using quantum computers for electronic structure calculations has opened up a promising avenue for computational chemistry. Towards this direction, numerous algorithmic advances have been made in the last five years. The potential of quantum annealers, which are the prototypes of adiabatic quantum computers, is yet to be fully explored. In this work, we demonstrate the use of a D-Wave quantum annealer for the calculation of excited electronic states of molecular systems. These simulations play an important role in a number of areas, such as photovoltaics, semiconductor technology and nanoscience. The excited states are treated using two methods, time-dependent Hartree-Fock (TDHF) and time-dependent density-functional theory (TDDFT), both within a commonly used Tamm-Dancoff approximation (TDA). The resulting TDA eigenvalue equations are solved on a D-Wave quantum annealer using the Quantum Annealer Eigensolver (QAE), developed previously. The method is shown to reproduce a typical basis set convergence on the example H$_2$ molecule and is also applied to several other molecular species. Characteristic properties such as transition dipole moments and oscillator strengths are computed as well. Three potential energy profiles for excited states are computed for NH$_3$ as a function of the molecular geometry. Similar to previous studies, the accuracy of the method is dependent on the accuracy of the intermediate meta-heuristic software called qbsolv.
The interaction between quantum light and matter is being intensively studied for systems that are enclosed in high-$Q$ cavities which strongly enhance the light-matter coupling. However, for many applications, cavities with lower $Q$-factors are preferred due to the increased spectral width of the cavity mode. Here, we investigate the interaction between quantum light and matter represented by a $Lambda$-type three-level system in lossy cavities, assuming that cavity losses are the dominant loss mechanism. We demonstrate that cavity losses lead to non-trivial steady states of the electronic occupations that can be controlled by the loss rate and the initial statistics of the quantum fields. The mechanism of formation of such steady states can be understood on the basis of the equations of motion. Analytical expressions for steady states and their numerical simulations are presented and discussed.
We compute concurrence, a measure of bipartite entanglement, of the first excited state of the $1$-D Heisenberg frustrated $J_1$-$J_2$ spin-chain and observe a sudden change in the entanglement of the eigen state near the coupling strength $alpha=J_2/J_1approx0.241$, where a quantum phase transition from spin-fluid phase to dimer phase has been previously reported. We numerically observe this phenomena for spin-chain with $8$ sites to $16$ sites, and the value of $alpha$ at which the change in entanglement is observed asymptotically tends to a value $alpha_capprox0.24116$. We have calculated the finite-size scaling exponents for spin chains with even and odd spins. It may be noted that bipartite as well as multipartite entanglement measures applied on the ground state of the system, fail to detect any quantum phase transition from the gapless to the gapped phase in the $1$-D Heisenberg frustrated $J_1$-$J_2$ spin-chain. Furthermore, we measure bipartite entanglement of first excited states for other spin models like $2$-D Heisenberg $J_1$-$J_2$ model and Shastry-Sutherland model and find similar indications of quantum phase transitions.
The calculation of excited state energies of electronic structure Hamiltonians has many important applications, such as the calculation of optical spectra and reaction rates. While low-depth quantum algorithms, such as the variational quantum eigenvalue solver (VQE), have been used to determine ground state energies, methods for calculating excited states currently involve the implementation of high-depth controlled-unitaries or a large number of additional samples. Here we show how overlap estimation can be used to deflate eigenstates once they are found, enabling the calculation of excited state energies and their degeneracies. We propose an implementation that requires the same number of qubits as VQE and at most twice the circuit depth. Our method is robust to control errors, is compatible with error-mitigation strategies and can be implemented on near-term quantum computers.
The aim of the paper is to study the question whether or not equilibrium states exist in open quantum systems that are embedded in at least two environments and are described by a non-Hermitian Hamilton operator $cal H$. The eigenfunctions of $cal H$ contain the influence of exceptional points (EPs) as well as that of external mixing (EM) of the states via the environment. As a result, equilibrium states exist (far from EPs). They are different from those of the corresponding closed system. Their wavefunctions are orthogonal although the Hamiltonian is non-Hermitian.
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