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Register a new userHybrid quantum-classical approach for coupled-cluster Greens function theory
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The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of dynamics and measurements are well known, many state preparation methods are strongly system-dependent and require prior knowledge of the systems eigenvalue spectrum. Here, we report on a quantum-classical implementation of the coupled-cluster Greens function (CCGF) method, which replaces explicit ground state preparation with the task of applying unitary operators to a simple product state. While our approach is broadly applicable to a wide range of models, we demonstrate it here for the Anderson impurity model (AIM). The method requires a number of T gates that grows as $ mathcal{O} left(N^5 right)$ per time step to calculate the impurity Greens function in the time domain, where $N$ is the total number of energy levels in the AIM. For comparison, a classical CCGF calculation of the same order would require computational resources that grow as $ mathcal{O} left(N^6 right)$ per time step.
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Greens function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Greens function based on the coupled-cluster equation of motion approach in an extension of our previous study. The approach yields a non-perturbative expression for the cumulant in terms of the solution to a set of coupled first order, non-linear differential equations. The method thereby adds non-linear corrections to traditional cumulant methods linear in the self energy. The approach is applied to the core-hole Greens function and illustrated for a number of small molecular systems. For these systems we find that the non-linear contributions lead to significant improvements both for quasiparticle properties such as core-level binding energies, as well as the satellites corresponding to inelastic losses observed in photoemission spectra.
Coupled cluster Greens function (CCGF) approach has drawn much attention in recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. Here, we will present a brief review of the history of how the Greens function method evolved with the wavefunction, early and recent development of CCGF theory, and more recently scalable CCGF software development. We will highlight some of the recent applications of CCGF approach and propose some potential applications that would emerge in the near future.
Quantum metrology plays a fundamental role in many scientific areas. However, the complexity of engineering entangled probes and the external noise raise technological barriers for realizing the expected precision of the to-be-estimated parameter with given resources. Here, we address this problem by introducing adjustable controls into the encoding process and then utilizing a hybrid quantum-classical approach to automatically optimize the controls online. Our scheme does not require any complex or intractable off-line design, and it can inherently correct certain unitary errors during the learning procedure. We also report the first experimental demonstration of this promising scheme for the task of finding optimal probes for frequency estimation on a nuclear magnetic resonance (NMR) processor. The proposed scheme paves the way to experimentally auto-search optimal protocol for improving the metrology precision.
Within the self-energy embedding theory (SEET) framework, we study coupled cluster Greens function (GFCC) method in two different contexts: as a method to treat either the system or environment present in the embedding construction. Our study reveals that when GFCC is used to treat the environment we do not see improvement in total energies in comparison to the coupled cluster method itself. To rationalize this puzzling result, we analyze the performance of GFCC as an impurity solver with a series of transition metal oxides. These studies shed light on strength and weaknesses of such a solver and demonstrate that such a solver gives very accurate results when the size of the impurity is small. We investigate if it is possible to achieve a systematic accuracy of the embedding solution when we increase the size of the impurity problem. We found that in such a case, the performance of the solver worsens, both in terms of finding the ground state solution of the impurity problem as well as the self-energies produced. We concluded that increasing the rank of GFCC solver is necessary to be able to enlarge impurity problems and achieve a reliable accuracy. We also have shown that natural orbitals from weakly correlated perturbative methods are better suited than symmetrized atomic orbitals (SAO) when the total energy of the system is the target quantity.
Many quantum algorithms have daunting resource requirements when compared to what is available today. To address this discrepancy, a quantum-classical hybrid optimization scheme known as the quantum variational eigensolver was developed with the philosophy that even minimal quantum resources could be made useful when used in conjunction with classical routines. In this work we extend the general theory of this algorithm and suggest algorithmic improvements for practical implementations. Specifically, we develop a variational adiabatic ansatz and explore unitary coupled cluster where we establish a connection from second order unitary coupled cluster to universal gate sets through relaxation of exponential splitting. We introduce the concept of quantum variational error suppression that allows some errors to be suppressed naturally in this algorithm on a pre-threshold quantum device. Additionally, we analyze truncation and correlated sampling in Hamiltonian averaging as ways to reduce the cost of this procedure. Finally, we show how the use of modern derivative free optimization techniques can offer dramatic computational savings of up to three orders of magnitude over previously used optimization techniques.
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