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Regularization Of Inverse Problems

One of the most promising suggested applications of quantum computing is solving classically intractable chemistry problems. This may help to answer unresolved questions about phenomena such as high temperature superconductivity, solid-state physics, transition metal catalysis, and certain biochemical reactions. In turn, this increased understanding may help us to refine, and perhaps even one day design, new compounds of scientific and industrial importance. However, building a sufficiently large quantum computer will be a difficult scientific challenge. As a result, developments that enable these problems to be tackled with fewer quantum resources should be considered important. Driven by this potential utility, quantum computational chemistry is rapidly emerging as an interdisciplinary field requiring knowledge of both quantum computing and computational chemistry. This review provides a comprehensive introduction to both computational chemistry and quantum computing, bridging the current knowledge gap. Major developments in this area are reviewed, with a particular focus on near-term quantum computation. Illustrations of key methods are provided, explicitly demonstrating how to map chemical problems onto a quantum computer, and how to solve them. The review concludes with an outlook on this nascent field.

Quantum computational chemistry

Applications such as simulating complicated quantum systems or solving large-scale linear algebra problems are very challenging for classical computers due to the extremely high computational cost. Quantum computers promise a solution, although fault-tolerant quantum computers will likely not be available in the near future. Current quantum devices have serious constraints, including limited numbers of qubits and noise processes that limit circuit depth. Variational Quantum Algorithms (VQAs), which use a classical optimizer to train a parametrized quantum circuit, have emerged as a leading strategy to address these constraints. VQAs have now been proposed for essentially all applications that researchers have envisioned for quantum computers, and they appear to the best hope for obtaining quantum advantage. Nevertheless, challenges remain including the trainability, accuracy, and efficiency of VQAs. Here we overview the field of VQAs, discuss strategies to overcome their challenges, and highlight the exciting prospects for using them to obtain quantum advantage.

Variational Quantum Algorithms

We report the creation of thermal, Fock, coherent, and squeezed states of motion of a harmonically bound {sup 9}Be{sup +} ion. The last three states are coherently prepared from an ion which has been initially laser cooled to the zero point of motion. The ion is trapped in the regime where the coupling between its motional and internal states, due to applied (classical) radiation, can be described by a Jaynes-Cummings-type interaction. With this coupling, the evolution of the internal atomic state provides a signature of the number state distribution of the motion. {copyright} {ital 1996 The American Physical Society.}

Generation of Non-classical Motional States of a Trapped Atom

This paper presents in detail our fast semistochastic heat-bath configuration interaction (SHCI) method for solving the many-body Schrodinger equation. We identify and eliminate computational bottlenecks in both the variational and perturbative steps of the SHCI algorithm. We also describe the parallelization and the key data structures in our implementation, such as the distributed hash table. The improved SHCI algorithm enables us to include in our variational wavefunction two orders of magnitude more determinants than has been reported previously with other selected configuration interaction methods. We use our algorithm to calculate an accurate benchmark energy for the chromium dimer with the X2C relativistic Hamiltonian in the cc-pVDZ-DK basis, correlating 28 electrons in 76 spatial orbitals. Our largest calculation uses two billion Slater determinants in the variational space and semistochastically includes perturbative contributions from at least trillions of additional determinants with better than 10-5 Ha statistical uncertainty.

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Fast semistochastic heat-bath configuration interaction

The electronically excited states of methylene (CH2), ethylene (C2H4), butadiene (C4H6), hexatriene (C6H8), and ozone (O3) have long proven challenging due to their complex mixtures of static and dynamic correlations. The semistochastic heat-bath configuration interaction (SHCI) algorithm, which efficiently and systematically approaches the full configuration interaction (FCI) limit, is used to provide close approximations to the FCI energies in these systems. This article presents the largest FCI-level calculation to date on hexatriene, using a polarized double-ζ basis (ANO-L-pVDZ), which gives rise to a Hilbert space containing more than 1038 determinants. These calculations give vertical excitation energies of 5.58 and 5.59 eV, respectively, for the 21Ag and 11Bu states, showing that they are nearly degenerate. The same excitation energies in butadiene/ANO-L-pVDZ were found to be 6.58 and 6.45 eV. In addition to these benchmarks, our calculations strongly support the presence of a previously hypothesiz...

Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction.

We introduce a technique for recovering noise-free observables in noisy quantum systems by combining the results of many slightly different experiments. Our approach is applicable to a variety of quantum systems, but we illustrate it with applications to quantum information and quantum sensing. The approach corresponds to repeating the same quantum evolution many times with known variations on the underlying systems' error properties, e.g., the spontaneous emission and dephasing times ${T}_{1}$ and ${T}_{2}$. As opposed to standard quantum error correction methods, which have an overhead in the number of qubits (many physical qubits must be added for each logical qubit), our method has only an overhead in the number of evaluations, allowing the overhead to, in principle, be hidden via parallelization. We show that the effective spontaneous emission ${T}_{1}$ and dephasing ${T}_{2}$ times can be increased using this method in both simulation and experiments on an actual quantum computer. We also show how to correct more complicated entangled states and how Ramsey fringes relevant to quantum sensing can be significantly extended in time.

Recovering noise-free quantum observables

We model the quantum dynamics of two, three, or four quantum dots (QDs) in proximity to a plasmonic system such as a metal nanoparticle or an array of metal nanoparticles. For all systems, an initial state with only one QD in its excited state evolves spontaneously into a state with entanglement between all pairs of QDs. The entanglement arises from the couplings of the QDs to the dissipative, plasmonic environment. Moreover, we predict that similarly entangled states can be generated in systems with appropriate geometries, starting in their ground states, by exciting the entire system with a single, ultrafast laser pulse. By using a series of repeated pulses, the system can also be prepared in an entangled state at an arbitrary time.

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Entanglement of two, three, or four plasmonically coupled quantum dots

Cooling a mechanical resonator mode to a sub-thermal state has been a long-standing challenge in physics This pursuit has recently found traction in the field of optomechanics in which a mechanical mode is coupled to an optical cavity An alternate method is to couple the resonator to a well-controlled two-level system Here we propose a protocol to dissipatively cool a room temperature mechanical resonator using a nitrogen-vacancy centre ensemble The spin ensemble is coupled to the resonator through its orbitally-averaged excited state, which has a spin-strain interaction that has not been previously studied We experimentally demonstrate that the spin-strain coupling in the excited state is 135±05 times stronger than the ground state spin-strain coupling We then theoretically show that this interaction, combined with a high-density spin ensemble, enables the cooling of a mechanical resonator from room temperature to a fraction of its thermal phonon occupancy

/pdf/cooling-a-mechanical-resonator-with-nitrogen-vacancy-centres-jwym2d1yxa.pdf

Matthew Otten

Papers

Fast semistochastic heat-bath configuration interaction

Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction.

Recovering noise-free quantum observables

Entanglement of two, three, or four plasmonically coupled quantum dots

Cooling a mechanical resonator with nitrogen-vacancy centres using a room temperature excited state spin-strain interaction.