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Simulation of interacting electron systems is one of the great challenges of modern quantum chemistry and solid state physics. Controllable quantum systems offer the opportunity to create artificial structures which mimic the system of…
We develop a non-perturbative approach to simulating scattering on classical and quantum computers, in which the initial and final states contain a fixed number of composite particles. The construction is designed to mimic a particle…
The dissipation and decoherence (for example, the effects of noise in quantum computations), interaction with thermostat or in general with physical vacuum, measurement and many other complicated problems of open quantum systems are a…
Estimation of the covariance structure of spatial processes is of fundamental importance in spatial statistics. In the literature, several non-parametric and semi-parametric methods have been developed to estimate the covariance structure…
In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are…
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115…
Key science questions, such as galaxy distance estimation and weather forecasting, often require knowing the full predictive distribution of a target variable $y$ given complex inputs $\mathbf{x}$. Despite recent advances in machine…
Quantum chemistry and materials science are among the most promising areas for demonstrating algorithmic quantum advantage and quantum utility due to their inherent quantum mechanical nature. Still, large-scale simulations of quantum…
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…
The accurate treatment of electron correlation in extended molecular systems remains computationally challenging using classical electronic structure methods. Hybrid quantum-classical algorithms offer a potential route to overcome these…
In Wang-Landau type algorithms, Monte-Carlo updates are performed with respect to the density of states, which is iteratively refined during simulations. The partition function and thermodynamic observables are then obtained by standard…
The numerical simulation of wave propagation in semiclassical (high-frequency) problems is well known to pose a formidable challenge. In this work, a new phase-space approach for the numerical simulation of semiclassical wave propagation,…
There are many interesting physical processes which involve the generation of high density plasmas in large volumes. However, when modeling these systems numerically, the large densities and volumes present a significant computational…
The density operator for a quantum system in thermal equilibrium with its environment depends on Planck's constant, as well as the temperature. At high temperatures, the Weyl representation, that is, the thermal Wigner function, becomes…
We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…
Accurate ground-state calculations on noisy quantum computers are fundamentally limited by restricted ansatz expressivity and unavoidable hardware errors. We introduce a hybrid-quantum classical framework that simultaneously addresses these…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
An efficient simulation framework is proposed to model collective emission in disordered ensembles of quantum emitters. Using a cumulant expansion approach, the computational complexity scales polynomially as opposed to exponentially with…
Studying time-dependent behavior in lasers is analytically difficult due to the saturating non-linearity inherent in the Maxwell-Bloch equations and numerically demanding because of the computational resources needed to discretize both time…
Hadronic spectral densities play a pivotal role in particle physics, a prime example being the R-ratio defined from electron-positron scattering into hadrons. To predict them from first principles using Lattice QCD, we face a numerically…