Related papers: Coupled cluster method tailored with quantum compu…
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…
With the recent advances in the development of devices capable of performing quantum computations, a growing interest in finding near-term applications has emerged in many areas of science. In the era of non-fault tolerant quantum devices,…
The exploration of the root structure of coupled cluster equations holds both foundational and practical significance for computational quantum chemistry. This study provides insight into the intricate root structures of these non-linear…
We demonstrate the first end-to-end integration of high-performance computing (HPC), reliable quantum computing, and AI in a case study on catalytic reactions producing chiral molecules. We present a hybrid computation workflow to determine…
Sample-based quantum diagonalization (SQD) is a hybrid quantum-classical algorithm for estimating ground-state energies in electronic-structure calculations. It uses a quantum processor as a sampler to construct a variational subspace, with…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators,…
In this paper we extend the rank-reduced coupled-cluster formalism to the calculation of non-iterative energy corrections due to quadruple excitations. There are two major components of the proposed formalism. The first is an approximate…
A dynamical formulation of coupled cluster theory is derived using a variational principle. By allowing time-dependent single-particle functions, a high degree of adaptivity is introduced, allowing complex systems to be simulated with high…
The traditional clustering problem of renewable energy profiles is typically formulated as a combinatorial optimization that suffers from the Curse of Dimensionality (CoD) on classical computers. To address this issue, this paper first…
Accurate quantum chemistry simulations remain challenging on classical computers for problems of industrially relevant sizes and there is reason for hope that quantum computing may help push the boundaries of what is technically feasible.…
We describe a generalization of the cluster-state model of quantum computation to continuous-variable systems, along with a proposal for an optical implementation using squeezed-light sources, linear optics, and homodyne detection. For…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
Interacting with a standard computer can enhance the capabilities of current quantum computers already today, particularly by offloading certain computations to the standard computer. Quantum computers that interact with standard computers…
We introduce Qlustering, a quantum-inspired algorithm for unsupervised learning that leverages network-based quantum transport to perform data clustering. In contrast to traditional distance-based methods, Qlustering treats the steady-state…
Quantum computing promises to exploit the laws of quantum mechanics for processing information in ways fundamentally different from today's classical computers, leading to unprecedented efficiency. One-way quantum computation, sometimes…
We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the…
In truncated coupled-cluster (CC) theories, non-variational and/or generally complex ground-state energies can occur. This is due to the non-Hermitian nature of the similarity transformed Hamiltonian matrix in combination with CC…
Quantum chemistry calculations for small molecules on quantum hardware have been demonstrated to date only on universal-gate quantum computers, not quantum annealers. The latter devices are limited to finding the lowest eigenstate of the…
A quantum computer promises efficient processing of certain computational tasks that are intractable with classical computer technology. While basic principles of a quantum computer have been demonstrated in the laboratory, scalability of…