Related papers: Freezing transition in three and two dimensions by…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
We present detailed Monte Carlo results for the two-dimensional melting transition of various systems up to N=65536 hard disks. The simulations are performed in the NVT ensemble, using a new updating scheme. In the isotropic phase the bond…
We consider the Fast Fourier Transform (FFT) based numerical method for thin film magnetization problems [Vestg{\aa}rden and Johansen, SuST, 25 (2012) 104001], compare it with the finite element methods, and evaluate its accuracy. Proposed…
In two-dimensional (2D) systems, the melting from a solid to an isotropic liquid can occur via an intermediate phase that retains orientational order. However, in 2D superconducting vortex lattices, the effect of orientational correlations…
The low-T part of the phase diagram in self-assembling systems is correctly predicted by the known versions of the density functional theory (DFT). The high-T part obtained in DFT, however, does not agree with simulations even on the…
The freezing transition of hard spheres has been well described by various versions of density-functional theory (DFT). These theories should possess the close-packed crystal as a special limit, which represents an extreme testing ground…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
We formulate a time-dependent density-matrix functional theory (TDDMFT) approach for higher-order correlation effects like biexcitons in optical processes in solids based on the reduced two-particle density-matrix formalism within the…
The presence of stable topological defects in a two-dimensional (\textit{d} = 2) liquid crystal model allowing molecular reorientations in three dimensions (\textit{n} = 3) was largely believed to induce defect-mediated…
High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…
Quantum kinetically constrained models can exhibit a wealth of dynamical phenomena ranging from anomalous transport to Hilbert-space fragmentation (HSF). We study a class of one-dimensional particle number conserving systems where particle…
The question about the existence of a structural glass transition in two dimensions is studied using mode coupling theory (MCT). We determine the explicit d-dependence of the memory functional of mode coupling for one-component systems.…
The melting transition in the hard-disk system is considered. Non-equilibrium relaxation analysis of the six-fold bond-orientational order parameter has been carried out. The critical point between the hexatic and the fluid phase is…
It is difficult to derive the solid--fluid transition from microscopic models. We introduce particle systems whose potentials do not decay with distance and calculate their partition function exactly using a method similar to that for…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
We report on a computer simulation study of a Lennard-Jones liquid confined in a narrow slit pore with tunable attractive walls. In order to investigate how freezing in this system occurs, we perform an analysis using different order…
We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The…
In the past decade, classical dynamical density functional theory (DDFT) has been developed and widely applied to the Brownian dynamics of interacting colloidal particles. One of the possible derivation routes of DDFT from the microscopic…
The freezing mechanism, recently suggested for a monodisperse hard-disk fluid [Huerta et al., Phys. Rev. E, 2006, 74, 061106] is extended here to an equimolar binary hard-disk mixtures. We are showing that for diameter ratios, smaller than…
Classical density functional theory (DFT) is a powerful framework to study inhomogeneous fluids. Its standard form is based on the knowledge of a generating free energy functional. If this is known exactly, then the results obtained by…