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First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Lensing flux-ratio anomalies are most likely caused by gravitational lensing by small-scale dark matter structures. These anomalies offer the prospect of testing a fundamental prediction of the cold dark matter (CDM) cosmological model: the…
The coupling of a mesoscopic system with its environment usually causes total decoherence: at long times the reduced density matrix of the system evolves in time to a limit which is independent of its initial value, losing all the quantum…
We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory (DFT) calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane…
Hyperuniform disorder is a type of correlated disorder characterized by vanishing spectral density at small wavevectors, making the configuration effectively homogeneous on long length scales. In photonics, hyperuniform disorder is…
An exchange-correction to the Fixed Diagonal Matrices (FDM) method is introduced to improve accuracy when employing a single reference wavefunction. Also, the performance of the Becke-Roussel exchange-hole for approximating the pair density…
The effect of decoherence is analysed for a free particle, interacting with an environment via a dissipative coupling. The interaction between the particle and the environment occurs by a coupling of the position operator of the particle…
We revisit the problem of the decoherence and relaxation of a central spin coupled to a bath of conduction electrons. We consider both metallic and semiconducting baths to study the effect of a gap in the bath density of states (DOS) on the…
The Doppler backscattering (DBS) diagnostic, also referred to as Doppler reflectometry, measures turbulent density fluctuations of intermediate length scales. However, when the beam's wavevector is not properly aligned perpendicular to the…
It has been suggested that cold dark matter (CDM) has difficulties in explaining tentative evidence for noncuspy halo profiles in small galaxies, and the low velocity dispersions observed in the largest Milky Way satellites ("too big to…
Numerical simulation plays an important role in the study of structure formation of the universe. However, the mass resolution in current simulations is still poor. Due to technical difficulties, it is necessary to use both greatly reduced…
A covariant energy density functional is calibrated using a principled Bayesian statistical framework informed by experimental binding energies and charge radii of several magic and semi-magic nuclei. The Bayesian sampling required for the…
The dark energy plus cold dark matter ($\Lambda$CDM) cosmological model has been a demonstrably successful framework for predicting and explaining the large-scale structure of Universe and its evolution with time. Yet on length scales…
Propensity score matching is a common tool for adjusting for observed confounding in observational studies, but is known to have limitations in the presence of unmeasured confounding. In many settings, researchers are confronted with…
Quantum dissipation is studied for a discrete system that linearly interacts with a reservoir of harmonic oscillators at thermal equilibrium. Initial correlations between system and reservoir are assumed to be absent. The dissipative…
The flux-ratio anomalies observed in multiply-lensed quasar images are most plausibly explained as the result of perturbing structures superposed on the underlying smooth matter distribution of the primary lens. The cold dark matter…
Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and calculation time of your quantum chemistry calculations.…
Complex degradations like noise, blur, and low resolution are typical challenges in real world image fusion tasks, limiting the performance and practicality of existing methods. End to end neural network based approaches are generally…
In this work we develop an open quantum system view of the parametric approximation, which allows us to obtain systematic perturbative corrections to it. We consider the Jaynes-Cummings model with dissipation, assuming that the field is in…
We introduce the Stochastic Box-Ball System (SBBS), a probabilistic cellular automaton that generalizes the classic Takahashi-Satsuma Box-Ball System. In SBBS, particles are transported by a carrier with a fixed capacity that may fail to…