Related papers: Combined energy -- diffraction data refinement of …
An analysis of nuclear properties based on a relativistic energy functional containing Dirac nucleons and classical scalar and vector meson fields is discussed. Density functional theory implies that this energy functional can include…
Quasicrystals, structures that are ordered yet aperiodic, defy conventional band theory, confining most studies to finite-size real-space numerics. We overcome this limitation with a configuration-space framework that predicts and explains…
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
A quasicrystal is an ordered but non-periodic structure understood as a projection from a higher dimensional periodic structure. Some physical properties of quasicrystals are different from those of conventional solids. An anomalous…
Neutrino oscillation experiments require accurate reconstructions of neutrino energies, which depend in part on a theoretical understanding of the axial $N \rightarrow \Delta$ transition form factors. Lattice QCD studies of this transition…
It may be determined by non-parametric method if the dark energy evolves with time. We propose a method of combining PCA and biased estimation on the basis of ridge regression analysis to reconstruct parameters, meanwhile we present an…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
We consider the problem of extraction and validation of matching rules, directly from the phased diffraction data of a quasicrystal, and propose an algorithmic procedure to produce the rules of the shortest possible range. We have developed…
Architected materials achieve unique mechanical properties through precisely engineered microstructures that minimize material usage. However, a key challenge of low-density materials is balancing high stiffness with stable deformability up…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Dark matter and dark energy are usually assumed to couple only gravitationally. An extension to this picture is to model dark energy as a scalar field coupled directly to cold dark matter. This coupling leads to new physical effects, such…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
Different steps leading to the new functional for pairing based on natural orbitals and occupancies proposed in ref. [D. Lacroix and G. Hupin, arXiv:1003.2860] are carefully analyzed. Properties of quasi-particle states projected onto good…
We develop a high order reconstructed discontinuous approximation (RDA) method for solving a mixed formulation of the quad-curl problem in two and three dimensions. This mixed formulation is established by adding an auxiliary variable to…
Quasicrystals are characterized by quasi-periodic arrangements of atoms. The description of their mechanics involves deformation and a (so called phason) vector field accounting at macroscopic scale of local phase changes, due to atomic…
By suitably generalizing the Fourier constraint projection in the difference map phasing algorithm, an object can be reconstructed from its diffraction pattern even when the latter has been incoherently averaged over a discrete group of…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
All-dielectric nanostructures have recently emerged as a promising alternative to plasmonic devices, as they also possess pronounced electric and magnetic resonances and allow effective light manipulation. In this work, we study optical…