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A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
The transition into a glassy state of the ensemble of static, mechanically stable configurations of a tapped granular pile is explored using extensive molecular dynamics simulations. We show that different horizontal sub-regions ("layers")…
The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…
We report on total-energy electronic-structure calculations in the density-functional theory performed for both monolayer and bilayer silicene on Ag(111) surfaces. The rt3 x rt3 structure observed experimentally and argued to be the…
Density-functional calculations on the polar TiX(111) (X = C, N) surfaces show (i) for clean surfaces, strong Ti3d-derived surface resonances (SR's) at the Fermi level and X2p-derived SR's deep in the upper valence band and (ii) for adatoms…
The dynamics of complex systems often involve thermally activated barrier crossing events that allow these systems to move from one basin of attraction on the high dimensional energy surface to another. Such events are ubiquitous, but…
We have calculated the phase diagrams of one--component fluids made of five types of biaxial particles differing in their cross sections. The orientation of the principal particle axis is fixed in space, while the second axis is allowed to…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
This work presents an in-depth investigation of the properties of complexes composed of hydrogen, silicon or oxygen with carbon, which are major unintentional impurities in undoped GaN. This manuscript is a complement to our previous work…
We analyze the pattern formation in systems of active particles with chiral forces in the context of pedestrian dynamics. To describe the interparticle interactions, we use the standard social force model and supplement it with a new type…
We investigated the structural and dynamical properties of a tetrahedrally coordinated crystalline ice from first principles based on density functional theory within the generalized gradient approximation with the projected augmented wave…
Atoms or pairs of ions picked up by probe tips used in dynamic force microscopy (DFM) can be strongly displaced and even hop discontinuously upon approach to the sample surface. The energy barriers for some of those hops are of the right…
We present Monte Carlo simulation data obtained for the annealed surface GaN(0001) and compare them with the experimental data. High temperature particle evaporation is a part of substrate preparation processes before epitaxy. The ideal…
In the framework of SOS models, the dynamics of isolated and pairs of surface steps of monoatomic height is studied, for step--edge diffusion and for evaporation kinetics, using Monte Carlo techniques. In particular, various interesting…
The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we…
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…
Dynamical density functional simulations reveal structural aspects of crystal nucleation in undercooled liquids: the first appearing solid is amorphous, which promotes the nucleation of bcc crystals, but suppresses the appearance of the fcc…
A three-dimensional weak topological insulator (WTI) can be regarded as stacked layers of two-dimensional quantum spin-Hall insulators, each of which accommodates a one-dimensional helical edge mode. Massless Dirac electrons emerge on a…
We investigate the formation of nano-sized hillocks on the (111) surface of CaF$_2$ single crystals by impact of slow highly charged ions. Atomic force microscopy reveals a surprisingly sharp and well-defined threshold of potential energy…
We studied the thermal effects on the behavior of incommensurate solid $^4$He at low temperatures using the path integral Monte Carlo method. Below a certain temperature, depending on the density and the structure of the crystal, the…