Related papers: Simulation and modeling of the electronic structur…
The rational design of new materials emerges as an important direction to explore new topological materials, which is based on the understanding of the correlation between crystal and electronic structures. In this paper, we perform a…
Atomic effective pseudopotentials enable atomistic calculations at the level of accuracy of density functional theory for semiconductor nanostructures with up to fifty thousand atoms. Since they are directly derived from ab-initio…
We use cosmological gas dynamic simulations to investigate the accuracy of galaxy cluster mass estimates based on X-ray observations. The experiments follow the formation of clusters in different cosmological models and include the effects…
The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multi-scale problem and understanding of the early stages after impact of heavy, initially charged ions is…
Simulating collision cascades and radiation damage poses a long-standing challenge for existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning based interatomic potentials have shown sufficiently high…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
We complete our earlier (Phys. Rev. B, {\bf 66}, 134435 (2002)) study of the electronic structure, exchange interactions and Curie temperature in (GaMn)As and extend the study to two other diluted magnetic semiconductors (GaCr)As and…
Utilizing a partitioning method based on equal (or unequal) probabilities -- without incorporating the alpha-cluster ($\alpha$-cluster) model -- allows for the derivation of diverse topological configurations of nuclear fragments resulting…
The electronic structures of UX$_3$ (X=Al, Ga, and In) were studied by photoelectron spectroscopy to understand the relationship between their electronic structures and magnetic properties. The band structures and Fermi surfaces of UAl$_3$…
Optical characterization of AlGaAs microdisk resonant cavities with a quantum dot active region is presented. Direct passive measurement of the optical loss within AlGaAs microdisk resonant structures embedded with InAs/InGaAs…
In this paper we investigate the level of hydrostatic equilibrium (HE) in the intra-cluster medium of simulated galaxy clusters, extracted from state-of-the-art cosmological hydrodynamical simulations performed with the…
The optimized structure and electronic properties of neutral and singly charged magnesium clusters have been investigated using ab initio theoretical methods based on density-functional theory and systematic post-Hartree-Fock many-body…
We introduce the Cluster-EAGLE (C-EAGLE) simulation project, a set of cosmological hydrodynamical zoom simulations of the formation of $30$ galaxy clusters in the mass range $10^{14}<M_{200}/\mathrm{M}_{\odot}<10^{15.4}$ that incorporates…
Numerical simulations of star cluster formation have advanced greatly during the past decade, covering increasingly massive gas clouds while accounting for more and more complex physics. In this review, I discuss the present state of the…
The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
The static response properties and the structural stability of silver clusters in the size range $1\le n \le 23$ have been studied using a linear combination of atomic Gaussian-type orbitals within the density functional theory in the…
Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties…
We present ab initio quasiparticle self-energy calculations in crystalline GaAs for cases of intense electronic excitation (~ 10% of valence electrons excited into conduction band), relevant for high-intensity ultra-short pulsed laser…
The three-dimensional electron-gas model has been a major focus for many-body theory applied to the electronic properties of metals and semiconductors. Because the model neglects band effects, whereas electronic systems are generally more…