Related papers: Crystal structure optimisation using an auxiliary …
Large-scale calculation based on the multi-configuration Skyrme density functional theory is performed for the light N=Z even-even nucleus, 12C. Stochastic procedures and the imaginary-time evolution are utilized to prepare many Slater…
This paper derives an a posteriori error estimator for the nonlinear first-order optimality conditions associated with the electrically and flexoelectrically coupled Frank-Oseen model of liquid crystals, building on previous results for…
A cost functional involving the eigenvalues of an elastic structure, that is described by a multi-phase-field equation, is optimized. This allows us to handle topology changes and multiple materials. We prove continuity and…
Volumetric crystal structure indexing and orientation mapping are key data processing steps for virtually any quantitative study of spatial correlations between the local chemistry and the microstructure of a material. For electron and…
Numerically robust algorithmic formulations suitable for rate-independent crystal plasticity are presented. They cover classic local models as well as gradient-enhanced theories in which the gradients of the plastic slips are incorporated…
In this paper the systematic method of dealing with the arbitrary decorations of quasicrystals is presented. The method is founded on the average unit cell formalism and operates in the physical space only, where each decorating atom…
Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
We study the structure and energetics of Au$_N$ clusters by means of parameter-free density-functional calculations ($N\le 8$), jellium calculations ($N\le 60$), embedded-atom calculations ($N\le 150$), and parameterized density-functional…
It is often the case that the computed optimal solution of an optimization problem cannot be implemented directly, irrespective of data accuracy, due to either (i) technological limitations (such as physical tolerances of machines or…
Using a computer model for the crystal extraction, we investigate the bent-crystal parameters optimal for the extraction experiment. The optimal crystal curvature is found to be near 1 GeV/cm (for pv/R), i.e. a factor of 2--3 higher than…
Recently, Smajic et al. published an article on numerical structural opti- mizations of two-dimensional photonic crystals using two different classes of optimization algorithms i.e, deterministic for local searches and stochastic for…
A modified phase field crystal model in which the free energy may be minimised by an order parameter profile having isolated bumps is investigated. The phase diagram is calculated in one and two dimensions and we locate the regions where…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Crystal structure prediction (CSP) has emerged as one of the most important approaches for discovering new materials. CSP algorithms based on evolutionary algorithms and particle swarm optimization have discovered a great number of new…
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully…
Context. A unified equation of state (EoS) should describe the crust and the core of a neutron star using the same physical model. The Brussels-Montreal group has recently derived a family of such EoSs based on the nuclear energy-density…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…