相关论文: Enhanced angular overlap model for f-electron non-…

The orbital angular momentum (OAM) sorter is a new electron optical device for measuring an electron s OAM. It is based on two phase elements, which are referred to as the unwrapper and corrector and are placed in Fourier conjugate planes…

Crystalline materials exhibit long-range elastic fields due to the presence of defects, leading to significant domain size effects in atomistic simulations. A rigorous far-field expansion of these long-range fields identifies low-rank…

Recently the Eu$_{0.5}$Ba$_{0.5}$TiO$_{3}$ solid was suggested as a promising candidate for experimental search of the electron electric dipole moment. To interpret the results of this experiment one should calculate the effective electric…

We present a crystal field theory of transition metal impurities in semiconductors in a trigonally distorted tetrahedral coordination. We develop a perturbative scheme to treat covalency effects within the weak ligand field case (Coulomb…

Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…

$f$-electron systems exhibit a subtle interplay between strong spin--orbit coupling and crystal-field effects, producing complex energy landscapes that are computationally demanding. We introduce auxiliary functions, constructed by…

Numerical calculation of modes in dispersive and absorptive systems is performed using the finite element method. The dispersion is tackled in the frame of an extension of Maxwell's equations where auxiliary fields are added to the…

Accurate and fast modeling of electric fields in layered structures have a great scientific and practical value. Prevalent method for that is transfer-matrix method. However, transfer matrix method is limited to infinite plane wave…

Coherent nonlinear optical micro-spectroscopy is a frequently used tool in modern material science, as it is sensitive to many different local observables, which comprise, among others, crystal symmetry and vibrational properties. The…

We develop the recently proposed analytical R-matrix (ARM) method to encompass strong field ionisation by circularly polarised fields, for atoms with arbitrary binding potentials. Through ARM, the effect of the potential can now be included…

We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…

From a structural point of view, plasmonic nanoparticles are always at least two-layer structures with a dielectric layer of stabilizing, targeting, fluorescent, Raman, or other functional molecules. To optimize the optical properties of…

Generative models for crystalline materials often rely on equivariant graph neural networks, which capture geometric structure well but are costly to train and slow to sample. We present Crystalite, a lightweight diffusion Transformer for…

The discovery of orbital angular momentum (OAM) in light established a new degree of freedom by which to control not only its flow but also its interaction with matter. Here, we show that by shaping extremely sub-wavelength polariton modes,…

The potential of mean-field decomposition techniques in interpreting electronic transitions in molecules is explored, particularly, the usefulness of these for offering computational signatures of different classes of such excitations. When…

Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…

Osmium, the least compressible metal, has recently been observed to undergo abrupt changes in the c/a ratio at extreme pressures. These are claimed to provide evidence for two unusual electronic behaviors: a crossing of the semicore 4f and…

The search for miniaturized components for nonlinear optical processes needs a way to overcome the efficiency loss due to the effective size reduction of the active medium. We investigate here a combination of a nanosized nonlinear…

We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…

We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…