相关论文: Accelerated atomistic simulation study on the stab…
Interface energy and kinetic coefficient of crystal growth strongly depend on the face of the crystalline lattice. To investigate the kinetic anisotropy and velocity of different crystallographic faces we use the hyperbolic (modified) phase…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
We present an efficient and general method to identify promising candidate configurations for thin-film oxides and to determine structural characteristics of (metastable) thin-film structures using ab initio calculations. At the heart of…
Series of experiments on turbulent bubbly channel flows observed bubble clusters near the wall which can change large-scale flow structures. To gain insights into clustering mechanisms, we study the interaction of a pair of spherical…
Plasma turbulence is a key challenge in understanding transport phenomena in magnetically confined plasmas. This work presents a novel approach using periodic orbit theory to analyze plasma turbulence, identifying fundamental structures…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…
Adiabatic techniques offer some of the most promising tools to achieve high-fidelity control of the centre-of-mass degree of freedom of single atoms. As their main requirement is to follow an eigenstate of the system, constraints on timing…
The coupled cluster iteration scheme is analysed as a multivariate discrete-time map using nonlinear dynamics and synergetics. The nonlinearly coupled set of equations to determine the cluster amplitudes are driven by a fraction of the…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
We analyze a simplistic model for run-and-tumble dynamics, motivated by observations of complex spatio-temporal patterns in colonies of myxobacteria. In our model, agents run with fixed speed either left or right, and agents turn with a…
We study the fast transport of a particle or a Bose-Einstein condensate in a harmonic potential. An exact expression for the final excitation energy in terms of the Fourier transform of the trap acceleration is used to engineer optimal…
We investigate the transport of interacting active run-and-tumble particles moving under an external drift force through a periodic array of obstacles for increasing drive amplitudes. For high activity where the system forms a motility…
Diamond, the hardest natural crystal, has attracted significant attention for its plasticity, which is reported to be determined by its stacking faults. Studies mainly focused on one-dimensional linear pathways in stacking transitions,…
We present a semianalytical theory for exciton transport in organic molecular crystals interacting strongly with a single cavity mode. Based on the Holstein-Tavis-Cummings model and the Kubo formula, we derive an exciton mobility expression…
We propose three transition-metal adatom systems on 3C-SiC(111) surfaces as a versatile platform to realize massless Dirac fermions and flat bands with strong electronic correlations. Using density functional theory combined with the…
We study the assisted adiabatic passage, and equivalently the transitionless quantum driving, as a quantum brachistochrone trajectory. The optimal Hamiltonian for given constraints is constructed from the quantum brachistochrone equation.…
The tidal radius is commonly determined analytically by equating the tidal field of the galaxy to the gravitational potential of the cluster. Stars crossing this radius can move from orbiting the cluster centre to independently orbiting the…
Since more than twenty years it is known that deposition of Ag onto Si(111)-(7\times7) leads under certain conditions to the formation of so-called "ring-like" clusters, that are particularly stable among small clusters. In order to resolve…
Using overdamped Brownian dynamics simulations we investigate the isotropic-nematic (IN) transition of self-propelled rods in three spatial dimensions. For two well-known model systems (Gay-Berne potential and hard spherocylinders) we find…
It is shown that a compound elastic structure, which displays a dynamic instability, may be designed as the union (or 'fusion') of two structures which are stable when separately analyzed. The compound elastic structure has two degrees of…