Related papers: Atomic forces from Dirac-Kohn-Sham equations: Impl…
Here, we propose a new modified quantum mechanics and its new algorithms of atomic fine-structure,asymmetric variational method based on hydrogen-like atom orbit. In addition, as we all know, the ab initio calculation of atomic…
We present a formula for the spectroscopically accessible level shifts and decay rates of an atom moving at an arbitrary angle relative to a surface. Our Markov formulation leads to an intuitive analytic description whereby the shifts and…
We present a scheme for the calculation of linear optical properties by the all-electron full-potential linearized augmented planewave (LAPW) method. A summary of the theoretical background for the derivation of the dielectric tensor within…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The analysis and modelling of a range of plasmas (for example: astrophysical, laser-produced and fusion), require atomic data for a number of parameters, such as energy levels, radiative rates and electron impact excitation rates, or…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
The nonperturbative expressions for the free energy and force of interaction between a ground-state atom and a real-material surface at any temperature are presented. The transition to the Matsubara representation is performed, whereupon…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
In recent years, many types of machine learning potentials (MLPs) have been introduced, which are able to represent high-dimensional potential-energy surfaces (PES) with close to first-principles accuracy. Most current MLPs rely on atomic…
The properties of asymmetric nuclear matter have been investigated in a relativistic Dirac-Brueckner-Hartree-Fock framework using the Bonn A potential. The components of the self-energies are extracted by projecting on Lorentz invariant…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
In this work we present a new method for basis set generation for electronic structure calculations of crystalline solids. This procedure is aimed at applications to Density Functional Theory (DFT). In this construction, Energy Window…
We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…
Linearized augmented planewaves combined with local-orbitals (LAPW+lo) are arguably the most precise basis set to represent Kohn-Sham states. When employed within real-time time-dependent density functional theory (RT-TDDFT), they promise…
Amplitude-modulation atomic force microscopy (AM-AFM) measures nanoscale surface structures by detecting changes in the cantilever oscillation amplitude, contributing to materials research. AM-AFM can non-destructively observe fragile…
When the parameters of electron - extreme power laser interaction enter the regime of dominated radiation reaction, the electron dynamics changes qualitatively. The adequate theoretical description of this regime becomes crutially important…
We present an implementation of the GW approximation for the electronic self-energy within the full-potential linearized augmented-plane-wave (FLAPW) method. The algorithm uses an all-electron mixed product basis for the representation of…
We present a detailed derivation of the electromagnetic force density and pressure in linear dielectric media according to the so-called Microscopic Amp\`ere formulation, which considers the classical dipolar sources in matter along with…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
A formulation is developed for the calculation of the electromagnetic--fluctuation forces for dielectric objects of arbitrary geometry at small separations, as a perturbative expansion in the dielectric contrast. The resulting Lifshitz…