Related papers: Critical Limitations in Quantum-Selected Configura…
Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…
The quantum-selected configuration interaction (QSCI) method is a promising approach for large-scale quantum chemical calculations on currently available quantum hardware. However, its naive implementation lacks size consistency, which is…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using 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…
Quantum-selected configuration interaction (QSCI) is a promising hybrid quantum-classical approach in which a quantum device generates configurations for subsequent classical diagonalization. Here, we analyze the performance of QSCI…
A recent direction in quantum computing for molecular electronic structure sees the use of quantum devices as configuration sampling machines integrated within high-performance computing (HPC) platforms. This appeals to the strengths of…
Quantum Selected Configuration Interaction (QSCI) and an extended protocol known as Sample-based Quantum Diagonalization (SQD) have emerged as promising algorithms to solve the electronic Schr\"odinger equation with noisy quantum computers.…
Quantum-selected configuration interaction (QSCI) has emerged as a feasible approach for approximating electronic ground states on noisy quantum devices toward large-system demonstrations. In QSCI, Slater determinants are sampled from a…
The accurate description of electron correlation is a central challenge in computational chemistry, with selected configuration interaction (SCI) emerging as a powerful tool to approach the full CI limit. While recent machine learning (ML)…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
Quantum algorithms for selecting a subspace of Hamiltonians to diagonalize have emerged as a promising alternative to variational algorithms in the NISQ era. So far, such algorithms, which include the quantum selected configuration…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
By leveraging quantum-mechanical properties like superposition, entanglement, and interference, quantum computing (QC) offers promising solutions for problems that classical computing has not been able to solve efficiently, such as drug…
In this work we propose a novel approach to solve the Schr\"{o}dinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach…
Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…
Quasiparticle band structures are fundamental for understanding strongly correlated electron systems. While solving these structures accurately on classical computers is challenging, quantum computing offers a promising alternative.…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
Selected configuration interaction (sCI) methods including second-order perturbative corrections provide near full CI (FCI) quality energies with only a small fraction of the determinants of the FCI space. Here, we introduce both a…