Related papers: Towards Quantum Simulation of Chemical Dynamics wi…
In this work we present an experimental demonstration of the Contextual Subspace Variational Quantum Eigensolver on superconducting quantum hardware. In particular, we compute the potential energy curve for molecular nitrogen, where a…
The quest for improved sampling methods to solve statistical mechanics problems of physical and chemical interest proceeds with renewed efforts since the invention of the Metropolis algorithm, in 1953. In particular, the understanding of…
Quantum computers hold immense potential in the field of chemistry, ushering new frontiers to solve complex many body problems that are beyond the reach of classical computers. However, noise in the current quantum hardware limits their…
In recent years, quantum computing has promised a revolution in computing performance, based on massive parallelism enabled by many entangled qubits. Josephson junction integrated circuits have emerged as the key technology to implement…
Unitary Coupled Cluster (UCC) approaches are an appealing route to utilising quantum hardware to perform quantum chemistry calculations, as quantum computers can in principle perform UCC calculations in a polynomially scaling fashion, as…
A coupled quantum-classical model describing the transport of electrons confined in nanoscale semiconductor devices is considered. Using the subband decomposition approach allows to separate the transport directions from the confinement…
We present an exact ansatz for the eigenstate problem of mixed fermion-boson systems that can be implemented on quantum devices. Based on a generalization of the electronic contracted Schr\"odinger equation (CSE), our approach guides a…
Semi- and quasi-classical (SC) theories can handle arbitrary interatomic interactions and are thus well-suited to predict quantum dynamics in condensed phases that encode energy and charge transport, spectroscopic responses, and chemical…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
Near-term quantum computers are expected to facilitate material and chemical research through accurate molecular simulations. Several developments have already shown that accurate ground-state energies for small molecules can be evaluated…
We propose a digital-analog quantum simulation of generalized Dicke models with superconducting circuits, including Fermi-Bose condensates, biased and pulsed Dicke models, for all regimes of light-matter coupling. We encode these classes of…
An accurate description of electron transport at a molecular level requires a precise treatment of quantum effects. These effects play a crucial role in determining the electron transport properties of single molecules, such as…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
When conducting the numerical simulation of quantum transport, the main obstacle is a rapid growth of the dimension of entangled Hilbert subspace. The Quantum Monte Carlo simulation techniques, while being capable of treating the problems…
Simulating spontaneous structural rearrangements in macromolecules with classical Molecular Dynamics (MD) is an outstanding challenge. Conventional supercomputers can access time intervals up to tens of $\mu$s, while many key events occur…
We report quantum chemistry calculations performed on superconducting quantum processors for a molecule exhibiting the half-M\"obius electronic topology originally introduced by Ron\v{c}evi\'c et al. Using SqDRIFT, a randomized sample-based…
Resolving quantum many-body problems represents one of the greatest challenges in physics and physical chemistry, due to the prohibitively large computational resources that would be required by using classical computers. A solution has…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
Simulating large electronic networks with vibrational environments remains a fundamental challenge due to the long lifetimes of electronic-vibrational (vibronic) excitations on the picosecond scale. Quantum computers are a promising…
Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also brings great challenges for particle-based…