相关论文: A Jastrow-type decomposition in quantum chemistry …
Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale…
Solving a Poisson equation is generally reduced to solving a linear system with a coefficient matrix $A$ of entries $a_{ij}$, $i,j=1,2,...,n$, from the discretized Poisson equation. Although the variational quantum algorithms are promising…
Variational quantum eigensolver (VQE) for electronic structure calculations is believed to be one major potential application of near term quantum computing. Among all proposed VQE algorithms, the unitary coupled cluster singles and doubles…
We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…
We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected…
In order to answer the problem of Quantum Phase Estimation Algorithm been not suitable for NISQ devices, and allows one to outperform classical computers, Variational Quantum Algorithms (VQAs) were designed. Our subject of interest is the…
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…
Simulating quantum dynamics beyond the reach of classical computers is one of the main envisioned applications of quantum computers. The most promising quantum algorithms to this end in the near-term are the simplest, which use the Trotter…
Suppressing the Trotter error in dynamical quantum simulation typically requires running deeper circuits, posing a great challenge for noisy near-term quantum devices. Studies have shown that the empirical error is usually much smaller than…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
The variational quantum eigensolver (VQE) algorithm combines the ability of quantum computers to efficiently compute expectation values with a classical optimization routine in order to approximate ground state energies of quantum systems.…
The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…
Solving electronic structure problems is considered one of the most promising applications of quantum computing. However, due to limitations imposed by the coherence time of qubits in the Noisy Intermediate Scale Quantum (NISQ) era or the…
We prove the decomposition of arbitrary diagonal operators into tensor and matrix products of smaller matrices, focusing on the analytic structure of the resulting formulas and their inherent symmetries. Diagrammatic representations are…
Recent advancements in quantum information and quantum technology has stimulated a good deal of interest in the development of quantum algorithms for energetics and properties of many-fermionic systems. While the variational quantum…
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…
The O vacancy (Ov) formation energy, $E_\textrm{Ov}$, is an important property of a metal-oxide, governing its performance in applications such as fuel cells or heterogeneous catalysis. These defects are routinely studied with density…
This work provides a quantum-computing-first derivation of the Unitary Coupled Cluster ansatz, showing that its structure emerges naturally from fermionic algebra under unitary constraints. By explicitly connecting second quantization,…