Related papers: Electron-molecule scattering via R-matrix variatio…
Hybrid algorithms that combine quantum and classical resources have become commonplace in quantum computing. The variational quantum eigensolver (VQE) is routinely used to solve prototype problems. Currently, hybrid algorithms use no more…
The variational quantum eigensolver (VQE) is a promising method for simulating molecular systems on near-term quantum computers. This approach employs energy estimation; however, other relevant molecular properties can be extracted from the…
Quantum chemistry calculations on a quantum computer frequently suffer from symmetry breaking: the situation when a state of assumed spin and number of electrons is contaminated with contributions of undesired symmetry. The situation may…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Quantum algorithms for molecular electronic structure have been developed with lower computational scaling than their classical counterparts, but emerging quantum hardware is far from being capable of the coherence,connectivity and gate…
We present a new hybrid quantum-classical algorithm for optimizing unitary coupled-cluster (UCC) wave functions deemed the projective quantum eigensolver (PQE), amenable to near-term noisy quantum hardware. Contrary to variational quantum…
The variational quantum eigensolver (VQE) is one of the most representative quantum algorithms in the noisy intermediate-size quantum (NISQ) era, and is generally speculated to deliver one of the first quantum advantages for the…
Exploring the potential application of quantum computers in material design and drug discovery has attracted a lot of interest in the age of quantum computing. However, the quantum resource requirement for solving practical electronic…
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum…
We propose a momentum-space based variational quantum eigensolver (VQE) framework for simulating quasiparticle excitations in interacting quantum many-body systems on near-term quantum devices. Leveraging translational invariance and other…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
We consider the scattering problem on locally perturbed periodic penetrable dielectric layers, which is formulated in terms of the full vector-valued time-harmonic Maxwell's equations. The right-hand side is not assumed to be periodic. At…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
We present a new extension of the UKRmol electron-molecule scattering code suite, which allows one to compute ab initio photoionization and photorecombination amplitudes for complex molecules, resolved both on the molecular alignment…
In this work we develop an approach for a molecular hydrogen ion (H2+) in the Born-Oppenheimer approximation while exposed to intense short-pulse radiation. Our starting point is the R-Matrix incorporating Time (RMT) formulation for atomic…
Variational quantum eigensolver (VQE), which combines quantum systems with classical computational power, has been arisen as a promising candidate for near-term quantum computing applications. However, the experimental resources such as the…
The reconstruction of trajectories of charged particles is a key computational challenge for current and future collider experiments. Considering the rapid progress in quantum computing, it is crucial to explore its potential for this and…
The last few years have seen rapid development of applications of quantum computation to quantum field theory. The first algorithms for quantum simulation of scattering have been proposed in the context of scalar and fermionic theories,…
By design, the variational quantum eigensolver (VQE) strives to recover the lowest-energy eigenvalue of a given Hamiltonian by preparing quantum states guided by the variational principle. In practice, the prepared quantum state is…
Variational quantum algorithms are hybrid quantum-classical approaches extensively studied for their potential to leverage near-term quantum hardware for computational advantages. In this work, we successfully execute two variational…