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Register a new userElectronic structure with direct diagonalization on a D-Wave quantum annealer
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Added by
Alexander Teplukhin
Publication date
2020
fields
Physics
and research's language is
English
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Quantum chemistry is regarded to be one of the first disciplines that will be revolutionized by quantum computing. Although universal quantum computers of practical scale may be years away, various approaches are currently being pursued to solve quantum chemistry problems on near-term gate-based quantum computers and quantum annealers by developing the appropriate algorithm and software base. This work implements the general Quantum Annealer Eigensolver (QAE) algorithm to solve the molecular electronic Hamiltonian eigenvalue-eigenvector problem on a D-Wave 2000Q quantum annealer. The approach is based on the matrix formulation, efficiently uses qubit resources based on a power-of-two encoding scheme and is hardware-dominant relying on only one classically optimized parameter. We demonstrate the use of D-Wave hardware for obtaining ground and electronically excited states across a variety of small molecular systems. This approach can be adapted for use by a vast majority of electronic structure methods currently implemented in conventional quantum-chemical packages. The results of this work will encourage further development of software such as qbsolv which has promising applications in emerging quantum information processing hardware and is able to address large and complex optimization problems intractable for classical computers.
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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.
Optimal flight gate assignment is a highly relevant optimization problem from airport management. Among others, an important goal is the minimization of the total transit time of the passengers. The corresponding objective function is quadratic in the binary decision variables encoding the flight-to-gate assignment. Hence, it is a quadratic assignment problem being hard to solve in general. In this work we investigate the solvability of this problem with a D-Wave quantum annealer. These machines are optimizers for quadratic unconstrained optimization problems (QUBO). Therefore the flight gate assignment problem seems to be well suited for these machines. We use real world data from a mid-sized German airport as well as simulation based data to extract typical instances small enough to be amenable to the D-Wave machine. In order to mitigate precision problems, we employ bin packing on the passenger numbers to reduce the precision requirements of the extracted instances. We find that, for the instances we investigated, the bin packing has little effect on the solution quality. Hence, we were able to solve small problem instances extracted from real data with the D-Wave 2000Q quantum annealer.
We present analytical and numerical results for the electronic spectra of wires of a d-wave superconductor on a square lattice. The spectra of Andreev and other quasiparticle states, as well as the spatial and particle-hole structures of their wave functions, depend on interference effects caused by the presence of the surfaces and are qualitatively different for half-filled wires with even or odd number of chains. For half-filled wires with an odd number of chains N at (110) orientation, spectra consist of N doubly degenerate branches. By contrast, for even N wires, these levels are split, and all quasiparticle states, even the ones lying above the maximal gap, have the characteristic properties of Andreev bound states. These Andreev states above the gap can be interpreted as a consequence of an infinite sequence of Andreev reflections experienced by quasiparticles along their trajectories bounded by the surfaces of the wire. Our microscopic results for the local density of states display atomic-scale Friedel oscillations due to the presence of the surfaces, which should be observable by scanning tunneling microscopy. For narrow wires the self-consistent treatment of the order parameter is found to play a crucial role. In particular, we find that for small wire widths the finite geometry may drive strong fluctuations or even stablilize exotic quasi-1D pair states with spin triplet character.
We perform an in-depth comparison of quantum annealing with several classical optimisation techniques, namely thermal annealing, Nelder-Mead, and gradient descent. We begin with a direct study of the 2D Ising model on a quantum annealer, and compare its properties directly with those of the thermal 2D Ising model. These properties include an Ising-like phase transition that can be induced by either a change in quantum-ness of the theory, or by a scaling the Ising couplings up or down. This behaviour is in accord with what is expected from the physical understanding of the quantum system. We then go on to demonstrate the efficacy of the quantum annealer at minimising several increasingly hard two dimensional potentials. For all the potentials we find the general behaviour that Nelder-Mead and gradient descent methods are very susceptible to becoming trapped in false minima, while the thermal anneal method is somewhat better at discovering the true minimum. However, and despite current limitations on its size, the quantum annealer performs a minimisation very markedly better than any of these classical techniques. A quantum anneal can be designed so that the system almost never gets trapped in a false minimum, and rapidly and successfully minimises the potentials.
The application in cryptography of quantum algorithms for prime factorization fostered the interest in quantum computing. However, quantum computers, and particularly quantum annealers, can also be helpful to construct secure cryptographic keys. Indeed, finding robust Boolean functions for cryptography is an important problem in sequence ciphers, block ciphers, and hash functions, among others. Due to the super-exponential size $mathcal{O}(2^{2^n})$ of the associated space, finding $n$-variable Boolean functions with global cryptographic constraints is computationally hard. This problem has already been addressed employing generic low-connected incoherent D-Wave quantum annealers. However, the limited connectivity of the Chimera graph, together with the exponential growth in the complexity of the Boolean function design problem, limit the problem scalability. Here, we propose a special-purpose coherent quantum annealing architecture with three couplers per qubit, designed to optimally encode the bent function design problem. A coherent quantum annealer with this tree-type architecture has the potential to solve the $8$-variable bent function design problem, which is classically unsolved, with only $127$ physical qubits and $126$ couplers. This paves the way to reach useful quantum supremacy within the framework of quantum annealing for cryptographic purposes.
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