Related papers: Combined energy -- diffraction data refinement of …
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
Electron pairing in one-dimensional binary Hubbard chains is studied for different values of the band-filling using the Density Matrix Renormalization Group method. The systems consist of linear arrays of sites with two types of on-site…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
In the next generation of long-baseline neutrino oscillation experiments, aiming to determine the charge-parity violating phase $\delta_{CP}$ in the appearance channel, fine-grained time-projection chambers are expected to play an important…
The intricate fine structure of Kikuchi diffraction plays a vital role in probing phase transformations and strain distributions in functional materials, particularly in electron microscopy. Beyond these applications, it also proves…
Pinwheel patterns and their higher dimensional generalisations display continuous circular or spherical symmetries in spite of being perfectly ordered. The same symmetries show up in the corresponding diffraction images. Interestingly, they…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
This paper studies DFT models for homogeneous 1D materials in the 3D space. It follows our previous work about DFT models for homogeneous 2D materials in 3D. We show how to reduce the problem from a 3D energy functional to a 2D energy…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
A potential disadvantage of real-space-grid electronic structure methods is the lack of a variational principle and the concomitant increase of total energy with grid refinement. We show that the origin of this feature is the systematic…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
We study neutrino-nucleus charged-current reactions on finite nuclei for the situation in which an outgoing muon and a proton are detected in coincidence, i.e., we focus on semi-inclusive cross sections. We limit our attention to one-body…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
We investigate asymmetric nuclear matter with two- and three-nucleon interactions based on chiral effective field theory, where three-body forces are fit only to light nuclei. Focusing on neutron-rich matter, we calculate the energy for…
The thermodynamic mixing properties of alkali feldspar solid solutions between the Na and K end members were computed through atomistic simulations using a neural network potential. We performed combined molecular dynamics and Monte Carlo…
We present the key results from a comprehensive study of the refraction and focusing properties of a two-dimensional dodecagonal photonic ``quasicrystal'' (PQC), carried out via both full-wave numerical simulations and microwave…
We derive and analyze a novel approach for modeling and computing the mechanical relaxation of incommensurate 2D heterostructures. Our approach parametrizes the relaxation pattern by the compact local configuration space rather than real…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…