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Nuclear Quantum Effects: Fast and Accurate

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This thesis investigates the magnetic properties of single atoms and molecules adsorbed on thin magnesium oxide decoupling layers, grown on a silver single crystal. To address these systems experimentally, we use a low temperature scanning tunneling micros ...

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Adaptive projected variational quantum dynamics

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We propose an adaptive quantum algorithm to prepare accurate variational time evolved wave functions. The method is based on the projected variational quantum dynamics (pVQD) algorithm, that performs a global optimization with linear scaling in the number ...

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Excited State-Specific CASSCF Theory for the Torsion of Ethylene

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State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and practicality for chemical ...

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Emergence of highly coherent two-level systems in a noisy and dense quantum network

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Quantum sensors and qubits are usually two-level systems (TLS), the quantum analogues of classical bits assuming binary values 0 or 1. They are useful to the extent to which superpositions of 0 and 1 persist despite a noisy environment. The standard prescr ...

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Quantum-mechanical effects in photoluminescence from thin crystalline gold films

Giulia Tagliabue, Alan Richard Bowman, Fateme Kiani Shahvandi, Theodoros Tsoulos

Luminescence constitutes a unique source of insight into hot carrier processes in metals, including those in plasmonic nanostructures used for sensing and energy applications. However, being weak in nature, metal luminescence remains poorly understood, its ...

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Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

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The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

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Exciton migration in two-dimensional materials

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Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

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Dynamical simulation via quantum machine learning with provable generalization

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Much attention has been paid to dynamical simulation and quantum machine learning (QML) independently as applications for quantum advantage, while the possibility of using QML to enhance dynamical simulations has not been thoroughly investigated. Here we d ...

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Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

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Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

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Strong coupling between a microwave photon and a singlet-triplet qubit

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Combining superconducting resonators and quantum dots has triggered tremendous progress in quantum information, however, attempts at coupling a resonator to even charge parity spin qubits have resulted only in weak spin-photon coupling. Here, we integrate ...

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A Method of Moments Estimator for Interacting Particle Systems and their Mean Field Limit

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We study the problem of learning unknown parameters in stochastic interacting particle systems with polynomial drift, interaction, and diffusion functions from the path of one single particle in the system. Our estimator is obtained by solving a linear sys ...

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Global existence for perturbations of the 2D stochastic Navier-Stokes equations with space-time white noise

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We prove global in time well-posedness for perturbations of the 2D stochastic Navier-Stokes equations partial derivative( t)u + u center dot del u = Delta u - del p + sigma + xi, u(0, center dot ) = u(0),div (u) = 0, driven by additive space-time white noi ...

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Quantum state reconstruction using Neural Quantum States has been proposed as a viable tool to reduce quantum shot complexity in practical applications, and its advantage over competing techniques has been shown in numerical experiments focusing mainly on ...

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Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

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Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

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At room temperature, mechanical motion driven by the quantum backaction of light has been observed only in pioneering experiments in which an optical restoring force controls the oscillator stiffness1,2. For solid-state mechanical resonators in which oscil ...

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