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Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
We investigate a multi-qubit quantum battery-charger model, focusing on its potential emulation on a superconducting qubit chip. Using a large-spin representation, we first obtain the analytical form of the energy $E_B(t)$, power $P_B(t)$…
The simulation of chemical reactions is an anticipated application of quantum computers. Using a Diels-Alder reaction as a test case, in this study we explore the potential applications of quantum algorithms and hardware in investigating…
Accelerating quantum dynamical simulations with quantum computing has received considerable attention but remains a significant challenge. In variational quantum algorithms for quantum dynamics, designing an expressive and shallow-depth…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
We present a time-dependent quantum algorithm for nuclear inelastic scattering in the time-dependent basis function on qubits approach. This algorithm aims to quantum simulate a subset of the nuclear inelastic scattering problems that are…
Quantum computing has the potential to reduce the computational cost required for quantum dynamics simulations. However, existing quantum algorithms for coupled electron-nuclear dynamics simulation either require fault-tolerant devices, or…
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…
This article discusses applications of Bayesian machine learning for quantum molecular dynamics. One particular formulation of quantum dynamics advocated here is in the form of a machine learning simulator of the Schr\"{o}dinger equation.…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
We present and open source a quantum circuit simulator tailored to chemistry applications. More specifically, our simulator can compute the Born-rule probabilities of samples obtained from circuits containing passive fermionic linear…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
The accurate calculation of electronic potential energy surfaces for ground and excited states is crucial for understanding photochemical processes, particularly near conical intersections. While classical methods are limited by scaling and…
High-energy particle collisions can convert energy into matter through the inelastic production of new particles. Quantum computers are an ideal platform for simulating the out-of-equilibrium dynamics of collisions and the formation of…
Quantum mechanics has introduced a new theoretical framework for the study of molecules, enabling the prediction of properties and dynamics through the solution of the Schr\"odinger equation applied to these systems. However, solving this…
Analog Quantum Simulators offer a route to exploring strongly correlated many-body dynamics beyond classical computation, but their predictive power remains limited by the absence of quantitative error estimation. Establishing rigorous…
We develop randomized quantum algorithms to simulate quantum collision models, also known as repeated interaction schemes, which provide a rich framework to model various open-system dynamics. The underlying technique involves composing…
Quantum simulators have made a remarkable progress towards exploring the dynamics of many-body systems, many of which offer a formidable challenge to both theoretical and numerical methods. While state-of-the-art quantum simulators are in…