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

We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of quantized dislocation, namely a "dislon". In contrast to previous work on dislons…

In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…

The proposal of using the field-effect for doping organic crystals has raised enormous interest. To assess the feasibility of such an approach, we investigate the effect of a strong electric field on the electronic structure of C60…

Impacts of liquid droplets on wind turbine blade surfaces, for example sea sprays, can result in material damage through erosion. In this study, we derive an explicit, closed-form analytical approximation for droplet impact and subsequent…

In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…

We present a method of calculating crystal field coefficients of rare-earth/transition-metal (RE-TM) magnets within density-functional theory (DFT). The principal idea of the method is to calculate the crystal field potential of the yttrium…

We theoretically study the energy and optical absorption spectra of alternating twist multilayer graphene (ATMG) under a perpendicular electric field. We obtain analytically the low-energy effective Hamiltonian of ATMG up to pentalayer in…

Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, Machine learning interatomic potentials (MLIP) can accurately reproduce first-principles…

With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…

The motion of electrons under homogeneously applied electric fields in low-dimensional systems with non-zero off-diagonal effective mass (ODEM) is studied. The equation describing the time evolution of a probability coefficient of finding…

We propose a fully ab initio method, the opposing crystal potential (OCP), to calculate the crystal field parameters of transition metal impurities in insulator hosts. Through constrained density functional calculations, OCP obtains the…

Non-congruent gas-liquid phase transition (NCPT) have been studied in modified Coulomb model of a binary ionic mixture C(+6) + O(+8) on a \textit{uniformly compressible} ideal electronic background /BIM($\sim$)/. The features of NCPT in…

Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…

Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…

Calculations of the photonic band structure, transmission coefficients, and quality factors of various two-dimensional, periodic and aperiodic, dielectric photonic crystals by using the finite element method (FEM) are reported. The…

The Kohn-Sham method uses a single model system, and corrects it by a density functional the exact user friendly expression of which is not known and is replaced by an approximated, usable, model. We propose to use instead more than one…

We introduce a general first-principles methodology for computing electronic structure in a finite uniform magnetic field which allows for an arbitrary rational magnetic flux and nonlocal pseudopotentials, at a comparable time complexity of…

We derive a Fast Multipole Method (FMM) where a low-rank approximation of the kernel is obtained using the Empirical Interpolation Method (EIM). Contrary to classical interpolation-based FMM, where the interpolation points and basis are…

Using a recently developed method combining a nonspherical self-interaction corrected LDA+$U$ scheme and an on-site multi-body Hamiltonian [Phys.\ Rev.\ B 83, 085106 (2011)], we calculate the crystal field parameters and crystal field (CF)…

We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics of crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away…