Related papers: Cluster-Adaptive Sample-Based Quantum Diagonalizat…
The practical application of quantum technologies to chemical problems faces significant challenges, particularly in the treatment of realistic basis sets and the accurate inclusion of electron correlation effects. A direct approach to…
We introduce a sum-of-squares SDP hierarchy approximating the ground-state energy from below for quantum many-body problems, with a natural quantum embedding interpretation. We establish the connections between our approach and other…
We present OBDF-SQD, a hybrid quantum-classical method that combines one-body downfolding~(OBDF) based on one-body M\o{}ller--Plesset second-order perturbation theory (OBMP2) with sample-based quantum diagonalization~(SQD) for use in…
We provide a systematic evaluation of the sample-based quantum diagonalization (SQD) method for electronic structure based on the W4-11 thermochemistry dataset, comprising 124 total atomization, 83 bond dissociation, 20 isomerization, 505…
The sample-based quantum diagonalization (SQD) method shows great promise in quantum-centric simulations of ground state energies in molecular systems. Inclusion of solute-solvent interactions in simulations of electronic structure is…
Great progress has been made in the last several years towards understanding the properties of disordered electronic systems. In part, this is made possible by recent advances in quantum effective medium methods which enable the study of…
We apply the recently proposed Sample-based Krylov Quantum Diagonalization (SKQD) method to lattice gauge theories, using the Schwinger model with a $\theta$-term as a benchmark. SKQD approximates the ground state of a Hamiltonian,…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
Gradient-based optimizers have been proposed for training variational quantum circuits in settings such as quantum neural networks (QNNs). The task of gradient estimation, however, has proven to be challenging, primarily due to distinctive…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
Quantum computing has demonstrated potential for solving complex optimization problems; however, its application to spatial regionalization remains underexplored. Spatial contiguity, a fundamental constraint requiring spatial entities to…
This paper addresses the limitations of conventional vector quantization algorithms, particularly K-Means and its variant K-Means++, and investigates the Stochastic Quantization (SQ) algorithm as a scalable alternative for high-dimensional…
The problem of estimating the ground-state energy of a quantum system is ubiquitous in chemistry and condensed matter physics. Krylov quantum diagonalization (KQD) has emerged as a promising approach for this task. However, many KQD methods…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
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 chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
Selected Basis Diagonalization (SBD) plays a central role in Sample-based Quantum Diagonalization (SQD), where iterative diagonalization of the Hamiltonian in selected configuration subspaces forms the dominant classical workload. We…