Related papers: Using the Fast Fourier Transform in Binding Free E…
We consider finite approximations of a fractal generated by an iterated function system of affine transformations on $\mathbb{R}^d$ as a discrete set of data points. Considering a signal supported on this finite approximation, we propose a…
We study the directed polymer of length $t$ in a random potential with fixed endpoints in dimension 1+1 in the continuum and on the square lattice, by analytical and numerical methods. The universal regime of high temperature $T$ is…
In this work, we propose an algorithm for a filter based on the Fast Fourier Transform (FFT), which, due to its characteristics, allows for an efficient computational implementation, ease of use, and minimizes amplitude variation in the…
We explore the derivation of interatomic exchange interactions in ferromagnets within density-functional theory (DFT) and the mapping of DFT results onto a spin Hamiltonian. We delve into the problem of systems comprising atoms with strong…
The proton-proton fusion rate is calculated at low energy in a lattice effective field theory (EFT) formulation. The strong and the Coulomb interactions are treated non-perturbatively at leading order in the EFT. The lattice results are…
Nonintegrable systems thermalize, leading to the emergence of fluctuating hydrodynamics. Typically, this hydrodynamics is diffusive. We use the effective field theory (EFT) of diffusion to compute higher-point functions of conserved…
Using a model-independent low-energy effective field theory, we calculate the free energy of three-dimensional antiferromagnets in a combination of mutually perpendicular external magnetic and staggered fields at the…
The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Modern power systems are at risk of largely reducing the inertia of generation assets and prone to experience extreme dynamics. The consequence is that, during electromechanical transients triggered by large contingencies, transmission of…
Cutoff independence is an essential requirement for the predictive power of nuclear \textit{ab initio} calculations based on effective field theory (EFT). While it is conventionally assumed that such invariance necessitates high-order…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
A coarse-grained computational procedure based on the Finite Element Method is proposed to calculate the normal modes and mechanical response of proteins and their supramolecular assemblies. Motivated by the elastic network model, proteins…
We consider a one-dimensional mixture of bosons and spinless fermions with contact interactions. In this system, the elementary excitations at low energies are described by four linearly dispersing modes characterized by two excitation…
We analytically solve the Landau-Lifshitz equations for the collective magnetization dynamics in a synthetic antiferromagnet (SAF) nanoparticle and uncover a regime of barrier-free switching under a short small-amplitude magnetic field…
Given growing interest in optical-frequency magnetic dipole transitions, we use intermediate coupling calculations to identify strong magnetic dipole emission lines that are well suited for experimental study. The energy levels for all…
The recently developed effective interaction method for the hyperspherical harmonic formalism is extended to noncentral forces. Binding energies and radii of three- and four-body nuclei are calculated with AV6 and AV14 NN potentials.…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
The Frenkel exciton Hamiltonian is at the heart of many simulations of excitation energy transfer in molecular aggregates. It separates the aggregate into Coulomb-coupled monomers. Here it is shown that the respective parameters, i.e.…
Because human serum transferrin (hTF) exists freely in serum, it is a potential target for cancer treatment drugs and in curing iron-overloaded conditions in patients via long-term transfusion therapy. The understanding of the interactions…