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Modern applications of Covariant Density Functional Theory (CDFT) are discussed. First we show a systematic investigation of fission barriers in actinide nuclei within constraint relativistic mean field theory allowing for triaxial…
The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
A relativistic density-functional theory based on a Fock-space effective quantum-electrodynamics (QED) Hamiltonian using the Coulomb or Coulomb-Breit two-particle interaction is developed. This effective QED theory properly includes the…
This article focuses on covariance estimation for multi-study data. Popular approaches employ factor-analytic terms with shared and study-specific loadings that decompose the variance into (i) a shared low-rank component, (ii)…
The ongoing scientific interest in the properties and structure of electric double layers (EDLs) stems from their pivotal role in (super)capacitive energy storage, energy harvesting, and water treatment technologies. Classical density…
Recent progress in the applications of covariant density functional theory (CDFT) to the description of the spectroscopy of the heaviest nuclei is reviewed. The analysis of quasiparticle spectra in actinides and the heaviest A ~ 250 nuclei…
A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…
Using dynamical density functional theory (DDFT) methods we investigate the laning instability of a sheared colloidal suspension. The nonequilibrium ordering at the laning transition is driven by non-affine particle motion arising from…
Reflection asymmetric covariant density functional theory(CDFT) based on the point-coupling interaction is established on a two-center harmonic-oscillator basis and applied to investigate the Ra puzzle, i.e., the anomalous enhancement of…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Theoretical simulation to phase change materials such as Ge-Sb-Te has suffered from two methodology issues. On the one hand, there is a lack of efficient band gap correction method for density functional theory, which is suitable for these…
We present a theoretical model for the power spectrum and bispectrum of galaxy clustering that exploits the complementarity between small-scale power spectrum information and large-scale bispectrum measurements. We extend the FOLPS code by…
We develop a practical forward fitting method based on the SIMPLEX algorithm with shaking, which allows the derivation of the magnetic field and other parameters along a solar flaring loop using microwave imaging spectroscopy of…
Reversibility is of paramount importance in the correct representation of surface peeling in various physical settings, ranging from motility in nature, to gripping devices in robotic applications, and even to sliding of tectonic plates.…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly-coupled poles. The analysis provides both an…
Steady-state density functional theory, called i-DFT, is employed to compute spectral and transmission properties of general interacting nanoscale regions coupled to electronic reservoirs. Exchange-correlation functionals are constructed…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…