Related papers: Modeling Nuclear Quantum Effects on Long Range Ele…
When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process can be utilized to analyze water's movement in the world's…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
Spherical truncations of Coulomb interactions in standard models for water permit efficient molecular simulations and can give remarkably accurate results for the structure of the uniform liquid. However truncations are known to produce…
Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…
Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…
In this study we investigate the nuclear quantum effects (NQEs) on the acidity constant (pKA) of liquid water isotopologues at the ambient condition by path integral molecular dynamics (PIMD) simulations. We compared simulations using a…
We discuss quantum effects in the diffusion process which is used to describe the shape evolution from the touching configuration of fusing two nuclei to a compound nucleus. Applying the theory with quantum effects to the case where the…
Atom interferometers provide a powerful means of realizing quantum coherent systems with increasingly macroscopic extent in space and time. These systems provide an opportunity for a variety of novel tests of fundamental physics, including…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
Quantum effects play a significant role in nanometric plasmonic devices, such as small metal clusters and metallic nanoshells. For structures containing a large number of electrons, ab-initio methods such as the time-dependent density…
The contribution of nuclear quantum effects (NQEs) to the properties of various hydrogen-bound systems, including biomolecules, is increasingly recognized. Despite the development of many acceleration techniques, the computational overhead…
In this thesis, we investigate whether quantum algorithms can be used in the field of machine learning for both long and near term quantum computers. We will first recall the fundamentals of machine learning and quantum computing and then…
Quantum hydrodynamics is a formulation of quantum mechanics based on the probability density and flux (current) density of a quantum system. It can be used to define trajectories which allow for a particle-based interpretation of quantum…
We use a hydrodynamic model to describe the relaxation of optically injected currents in quantum wells on a picosecond time scale, numerically solving the continuity and velocity evolution equations with the Hermite-Gaussian functions…
The ionization dynamics of a hydrogen molecule, serving as a fundamental benchmark in quantum chemistry, is investigated within a comprehensive framework combining quantum electrodynamics and the Lindblad master equation. This approach…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
Optomechanical systems provide a means for studying and controlling quantum effects in the motion of macroscopic objects. To date, quantum optomechanical effects have been studied in objects made from solids and gases. Here we describe…
In this work we investigate the effects that multi-mode photonic environments, e.g., optical cavities, have on the properties of quantum matter. We highlight the importance of the non-perturbative mass renormalization procedure for ab…