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Simulating the full dynamics of a quantum field theory over a wide range of energies requires exceptionally large quantum computing resources. Yet for many observables in particle physics, perturbative techniques are sufficient to…
With the technical progress of radio-frequency setups, high frequency quantum transport experiments have moved from theory to the lab. So far the standard theoretical approach used to treat such problems numerically--known as Keldysh or…
The simulation of quantum processes is a key goal for the grand programme aiming at grounding quantum technologies as the way to explore complex phenomena that are inaccessible through standard, classical calculators. Some interesting steps…
Open quantum system approaches are widely used in the description of physical, chemical and biological systems. A famous example is electronic excitation transfer in the initial stage of photosynthesis, where harvested energy is transferred…
We present a method for simulating the dynamics of an open electronic system on a quantum computer. This approach entails mid-circuit measurements and resets to simulate the addition or removal of electrons from the system. Our method…
Deep neural networks (DNN) can be applied at the post-processing stage for the improvement of the results of quantum computations on noisy intermediate-scale quantum (NISQ) processors. Here, we propose a method based on this idea, which is…
This paper addresses quantum circuit mapping for Noisy Intermediate-Scale Quantum (NISQ) computers. Since NISQ computers constraint two-qubit operations on limited couplings, an input circuit must be transformed into an equivalent output…
Quantum computers are increasingly accessible, yet demonstrations of physically meaningful simulations for real materials remain scarce. In our work we simulate low-energy magnetic excitations, specifically spin-wave spectra, of chromium…
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…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
Nanoscale electronic transport is of intense technological interest, with applications ranging from semiconducting devices and molecular junctions to charge migration in biological systems. Most explicit theoretical approaches treat…
We develop a quantum computing scheme utilizing McLachlan variational principle in a hybrid quantum-classical algorithm to accurately calculate the transition dynamics of a closed quantum system with many excited states subject to a strong…
The increasing need to simulate the dynamics of photoexcited molecular and nanosystems in the sub-picosecond regime demands new efficient tools able to describe the quantum nature of matter at a low computational cost. By combining the…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
The accurate simulation of real--time quantum transport is notoriously difficult, requiring a consistent scheme to treat incoming and outgoing fluxes at the boundary of an open system. We demonstrate a method to converge non--equilibrium…
Advancements in Noisy Intermediate-Scale Quantum (NISQ) computing are steadily pushing these systems toward outperforming classical supercomputers on specific, well-defined computational tasks. In this work, we explore and control quantum…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
Plasmonic nanocavities are a promising platform for strong light-matter coupling and enhanced spectroscopies at the single-molecule level. These nanoscale environments are challenging to model due to their strongly multimodal character and…
One of the main important features of the noisy intermediate-scale quantum (NISQ) era is the correct evaluation and consideration of errors. In this paper, we analyze the main sources of errors in current (IBM) quantum computers and we…
We introduce a combined molecular dynamics (MD) and quantum trajectories (QT) code to simulate the effects of near-resonant optical fields on state-vector evolution and particle motion in a collisional system. In contrast to collisionless…