相关论文: A Jastrow-type decomposition in quantum chemistry …
We present a Jastrow-factor-inspired variant of coupled cluster theory that accurately describes both weak and strong electron correlation. Compatibility with quantum Monte Carlo allows for variational energy evaluations and an…
Near-term quantum devices require wavefunction ans\"atze that are expressive while also of shallow circuit depth in order to both accurately and efficiently simulate molecular electronic structure. While unitary coupled cluster (e.g.,…
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…
The factorized form of the unitary coupled cluster ansatz is a popular state preparation ansatz for electronic structure calculations of molecules on quantum computers. It often is viewed as an approximation (based on the Trotter product…
The variational quantum eigensolver is one of the most promising algorithms for near-term quantum computers. It has the potential to solve quantum chemistry problems involving strongly correlated electrons, which are otherwise difficult to…
The variational quantum eigensolver (VQE) has emerged as one of the most promising near-term quantum algorithms that can be used to simulate many-body systems such as molecular electronic structures. Serving as an attractive ansatz in the…
Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large…
The chemistry community has long sought the exact relationship between the conventional and the unitary coupled cluster ansatz for a single-reference system, especially given the interest in performing quantum chemistry on quantum…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…
We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry methods such as initiator full configuration interaction…
In this paper, we have developed a unitary variant of a double exponential coupled cluster theory, which is capable of mimicking the effects of connected excitations of arbitrarily high rank, using only rank-one and rank-two parametrization…
The quantum simulation of quantum chemistry is a promising application of quantum computers. However, for N molecular orbitals, the $\mathcal{O}(N^4)$ gate complexity of performing Hamiltonian and unitary Coupled Cluster Trotter steps makes…
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…
The unitary cluster Jastrow (UCJ) ansatz and its variant known as local UCJ (LUCJ) are promising choices for variational quantum algorithms for chemistry due to their combination of physical motivation and hardware efficiency. The…
The factorized form of the unitary coupled-cluster approximation is one of the most promising methodologies to prepare trial states for strongly correlated systems within the variational quantum eigensolver framework. The factorized form of…
The coupled cluster method is considered a gold standard in quantum chemistry, reliably giving energies that are exact within chemical accuracy (1.6 mHartree). However, even in the CCSD approximation, where the cluster operator is truncated…
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…
The unitary coupled cluster (UCC) approximation is one of the more promising wave-function ans\"atze for electronic structure calculations on quantum computers via the variational quantum eigensolver algorithm. However, for large systems…
Electronic structure methods built around double-electron excitations have a rich history in quantum chemistry. However, it seems to be the case that such methods are only suitable in particular situations and are not naturally equipped to…
We demonstrate the accuracy of ground-state energies of the transcorrelated Hamiltonian, employing sophisticated Jastrow factors obtained from variational Monte Carlo, together with the coupled cluster and distinguishable cluster methods at…