Related papers: Non-Iterative Disentangled Unitary Coupled-Cluster…
A balanced description of both static and dynamic correlations in electronic systems with nearly degenerate low-lying states presents a challenge for multi-configurational methods on classical computers. We present here a quantum algorithm…
Distributed quantum computing (DQC) is widely regarded as a promising approach to overcome quantum hardware limitations. A major challenge in DQC lies in reducing the communication cost introduced by remote CNOT gates, which are…
In the noisy intermediate-scale quantum (NISQ) era, flexible quantum operations are essential for advancing large-scale quantum computing, as they enable shorter circuits that mitigate decoherence and reduce gate errors. However, the…
The variational quantum eigensolver has been proposed as a low-depth quantum circuit that can be employed to examine strongly correlated systems on today's noisy intermediate-scale quantum computers. We examine details associated with the…
We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ans\"atze which are used to variationally solve the electronic structure problem on quantum computers. A brief history of coupled cluster (CC) methods is provided,…
This paper introduces a novel approach to implementing non-unitary linear transformations of basis on quantum computational platforms, a significant leap beyond the conventional unitary methods. By integrating Singular Value Decomposition…
In this work, we introduce several technical and analytical extensions to our recent state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Ref. [S. Yalouz et al. ,Quantum Sci. Technol. 6, 024004…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
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.…
The most efficient known quantum circuits for preparing unitary coupled cluster states and applying Trotter steps of the arbitrary basis electronic structure Hamiltonian involve interleaved sequences of fermionic Gaussian circuits and Ising…
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…
Variational quantum eigensolvers (VQE) are among the most promising approaches for solving electronic structure problems on near-term quantum computers. A critical challenge for VQE in practice is that one needs to strike a balance between…
Atom-like emitters in solids are promising platforms for quantum sensing and information processing, but inhomogeneities in the emitter fine structure complicate quantum control. We present a framework that leverages this diversity to…
The recent advent of quantum algorithms for noisy quantum devices offers a new route toward simulating strong light-matter interactions of molecules in optical cavities for polaritonic chemistry. In this work, we introduce a general…
Coupled cluster (CC) methods are among the most accurate methods in quantum chemistry. However, the standard CC linear response formulation is not gauge invariant resulting in errors when modelling properties like optical rotation and…
We propose a practical, scalable, and efficient scheme for quantum computation using spatially separated matter qubits and single photon interference effects. The qubit systems can be NV-centers in diamond, Pauli-blockade quantum dots with…
Variational Quantum Eigensolver (VQE) is a promising algorithm for near-term quantum machines. It can be used to estimate the ground state energy of a molecule by performing separate measurements of $O(N^4)$ terms. Several recent papers…
In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…
We propose a non-iterative, post hoc correction to the unitary coupled cluster theory with single, double, and triple excitations (UCCSDT) ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two…
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The method employs the unitary coupled cluster…