相关论文: Global and local approaches to population analysis…

A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…

In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the density only, but its explicit form is unknown. We provide a…

Random matrix ensembles are introduced that respect the local tensor structure of Hamiltonians describing a chain of $n$ distinguishable spin-half particles with nearest-neighbour interactions. We prove a central limit theorem for the…

In the framework of relativistic-mean-field (RMF) models, we investigate the properties of light and heavy $\Lambda$ hyperclusters emersed in nuclear matter at various densities $n_{\mathrm{gas}}$ and proton fractions $Y_p$. In particular,…

We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…

We consider Lie groups ${\rm SU}(n,1)$ and ${\rm Sp}(n,1)$ that act as the isometries of the complex and quaternionic hyperbolic spaces respectively. We classify pairs of semisimple elements in ${\rm Sp}(n,1)$ and ${\rm SU}(n,1)$ up to…

Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…

We use density-matrix renormalization group, applied to a one-dimensional model of continuum Hamiltonians, to accurately solve chains of hydrogen atoms of various separations and numbers of atoms. We train and test a machine-learned…

A non-relativisitic nuclear density functional theory is constructed, not as usual, from an effective density dependent nucleon-nucleon force but directly introducing in the functional results from microscopic nuclear and neutron matter…

We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…

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 interplay of spins and orbital angular moments of the fermions play an important role for the structure of the many-fermion systems like atoms, nuclei, nucleons (baryons) or mesons. We start our study from the one-fermion eigenstates of…

Self-lensing (SL) in binary systems has the potential to provide a unique observational window into the Galactic population of compact objects. Using the $\mathtt{startrack}$ and COSMIC population synthesis codes, we investigate how…

Chemical abundances of 26 metal-poor dwarfs and giants are determined from high-resolution and high signal-to-noise ratio spectra obtained with Subaru/HDS. The sample is selected so that most of the objects have outer-halo kinematics.…

Spin and charge susceptibilities and the 4f^n, 4f^{n-1}, and 4f^{n+1} configuration weights are calculated for compressed Ce (n=1), Pr (n=2), and Nd (n=3) metals using dynamical mean field theory combined with the local-density…

We demonstrate an atom localization scheme based on monitoring of the atomic coherences. We consider atomic transitions in a Lambda configuration where the control field is a standing wave field. The probe field and the control field…

Relativistic calculations of the electronic structure of the superheavy element of the eighth period $-$ eka-francium ($Z=119$) and its homologues, which form the group of alkali metals, are performed in the framework of the…

Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular…

In this paper, we systematically review weighted persistent homology (WPH) models and their applications in biomolecular data analysis. Essentially, the weight value, which reflects physical, chemical and biological properties, can be…

We quantify the accuracy of different non-self-consistent and self-consistent spin-orbit coupling (SOC) treatments in Kohn-Sham and hybrid density-functional theory by providing a band structure benchmark set for the valence and low-lying…