Related papers: Coupled cluster method tailored by quantum selecte…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
The emerging field of quantum simulation of many-body systems is widely recognized as a very important application of quantum computing. A crucial step towards its realization in the context of many-electron systems requires a rigorous…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
Efficient entanglement strategies are essential for advancing variational quantum circuits (VQCs) for quantum machine learning (QML). However, most current approaches use fixed entanglement topologies that are not adaptive to task…
Neural quantum states (NQS) provide a flexible and highly expressive parameterization of wave functions for strongly correlated problems in quantum chemistry. Despite rapid advances in network architectures, the evaluation of electronic…
The effectiveness of quantum illumination (QI) of a lossy target is investigated in a realistic setting in which the signal sequentially interacts with a noisy environment and the target. The target is considered at a temperature distinct…
We generalize the coupled-cluster (CC) approach with singles, doubles, and the non-iterative treatment of triples termed $\Lambda$CCSD(T) to Hamiltonians containing three-body interactions. The resulting method and the underlying CC…
Trapped ion (TI) qubits are a leading quantum computing platform. Current TI systems have less than 60 qubits, but a modular architecture known as the Quantum Charge-Coupled Device (QCCD) is a promising path to scale up devices. There is a…
One of the commonly used chemical-inspired approaches in variational quantum computing is the unitary coupled-cluster (UCC) ansatze. Despite being a systematic way of approaching the exact limit, the number of parameters in the standard UCC…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
The one-way quantum computer (QCc) is a universal scheme of quantum computation consisting only of one-qubit measurements on a particular entangled multi-qubit state, the cluster state. The computational model underlying the QCc is…
Quantum computers have emerged as a promising platform to simulate the strong electron correlation that is crucial to catalysis and photochemistry. However, owing to the choice of a trial wave function employed in the popular hybrid…
Quantum-centric supercomputing (in which a quantum processor samples the dominant electronic configurations and classical high-performance computing resources perform the diagonalisation) is emerging as a practical route to correlated…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
We propose an approach to approximately implement the variational coupled cluster (VCC) theory on quantum computers, which struggles with exponential scaling of computational costs on classical computers. To this end, we employ expanding…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
The trapped-ion QCCD (quantum charge-coupled device) architecture proposal lays out a blueprint for a universal quantum computer. The design begins with electrodes patterned on a two-dimensional surface configured to trap multiple arrays of…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…