Related papers: Greater Transferability and Accuracy of Norm-conse…
The hyperbolic tangent function is usually used as a reliable approximation of the equilibrium density distributions of a system with phase transitions. However, analyzing the accuracies of the numerical derivatives, we find that its…
Density-functional tight binding (DFTB) has become a popular form of approximate density-functional theory (DFT) based upon a minimal valence basis set and neglect of all but two center integrals. We report the results of our tests of a…
The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are…
Nuclear Generalized Parton Distributions (GPDs), a unique tool to access several crucial features of nuclear structure, could be measured in the coherent channel of hard exclusive processes, such as deep electroproduction of photons and…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…
The cross section for deep inelastic lepton-nucleon scattering with arbitrary polarized scattering fermions is calculated within the electroweak Standard Model and non-minimal gauge models with additional neutral boson. The…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
Measuring nanoscale local temperatures, particularly in vertically integrated and multi-component systems, remains challenging. Spectroscopic techniques like X-ray absorption and core-loss electron energy-loss spectroscopy (EELS) are…
Thermopower measurements of molecular junctions have recently gained interest as a characterization technique that supplements the more traditional conductance measurements. Here we investigate the electronic conductance and thermopower of…
We present an approach for including relativistic corrections in lepton-nucleus scattering calculations within the Short-Time Approximation (STA). Previous ab-initio studies employed electromagnetic currents expanded in powers of $q/m$,…
A Geant4 based simulation platform of the Holland Proton Therapy Centre (HollandPTC, Netherlands) R&D beamline (G4HPTC-R&D) was developed to enable the planning, optimisation and advanced dosimetry for radiobiological studies. It…
Due to their structured density of states, molecular junctions provide rich resources to filter and control the flow of electrons and phonons. Here we compute the out of equilibrium current-voltage characteristics and dissipated heat of…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
We derive the partial differential equation (PDE) to which the pseudo-potential lattice Boltzmann method (P-LBM) converges under diffusive scaling, providing a rigorous basis for its consistency analysis. By establishing a direct link…
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…
The Gottesman-Kitaev-Preskill (GKP) code offers the possibility to encode higher-dimensional qudits into individual bosonic modes with, for instance, photonic excitations. Since photons enable the reliable transmission of quantum…
We propose a new method called decoupling representation to represent Pauli operators as vectors over $GF(2)$, based on which we propose partially decoupled belief propagation and fully decoupled belief propagation decoding algorithm for…
The recent paper of M.Dolg is discussed and his critical remarks with respect to the Generalized Relativistic Effective Core Potential (GRECP) method are shown to be incorrect. Some main features of GRECP are discussed as compared with the…
In this study a computational method of the multi-reference VCA(virtual crystal approximation) pseudo-potential generation is presented. This is an extension of that proposed Ramer and Rappe [J. Phys. Chem. Sol. 61, 315(2000)], the scheme…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…