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Multi-dimensional constrained covariant density functional theories were developed recently. In these theories, all shape degrees of freedom \beta_{\lambda\mu} deformations with even \mu are allowed, e.g., \beta_{20}, \beta_{22},…

The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…

We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…

Type-II superconductivity is known to persist close to the sample surface in presence of a strong magnetic field. As a consequence, the ground state energy in the Ginzburg-Landau theory is approximated by an effective one-dimensional model.…

We present a geometrical analysis of the protrusion statistics of side chains in more than 4,000 high-resolution protein structures. We employ a coarse-grained representation of the protein backbone viewed as a linear chain of C{\alpha}…

We have adsorbed plasmid PuC19 DNA on a supported bilayer. The mobility of the lipids within the bilayer ensured a 2D equilibrium of the DNA molecule. By varying the fraction of cationic lipids in the membrane, we have tuned the surface…

Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…

We consider the orbital magnetic properties of non-interacting charge carriers in graphene-based nanostructures in the low-energy regime. The magnetic response of such systems results both, frombulk contributions and from confinement…

In this paper we construct and analyze a two-well Hamiltonian on a 2D atomic lattice. The two wells of the Hamiltonian are prescribed by two rank-one connected martensitic twins, respectively. By constraining the deformed configurations to…

Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principles pseudopotential density-functional approach. The…

Graphyne is a planar network of connected carbon chains, each formed by $n$ acetylene linkages. Uncountable ways to make these connections lead to uncountable structural graphyne families (GFs). As the synthesis of graphynes with $n > 1$…

We present a numerical study of the statistical properties of the potential energy landscape of a simple model for strong network-forming liquids. The model is a system of spherical particles interacting through a square well potential,…

Designing reconfigurable materials based on deformable nanoparticles (NPs) hinges on an understanding of the energetically-favored shapes these NPs can adopt. Using simulations, we show that hollow, deformable patchy NPs tailored with…

The properties of organically modified clay minerals determine essentially the quality of polymer-clay nanocomposites. We investigate alkylammonium-micas with different alkyl chain length by molecular dynamics simulation as homogeneous…

The model-potential approach previously developed by the authors to study positron interactions with molecules is used to calculate the positron binding energy for $n$-alkanes (C$_n$H$_{2n+2}$) and the corresponding cycloalkanes…

Structural fluctuations in the thermal equilibrium of the kinesin motor domain are studied using a lattice protein model with Go interactions. By means of the multi-self-overlap ensemble (MSOE) Monte Carlo method and the principal component…

The structure and chemical composition are the key parameters influencing the properties of organic thin films deposited on inorganic substrates. Such films often display structures that substantially differ from the bulk, and the substrate…

We use the considered axial deformed relativistic mean field theory to perform systematical calculations for Z=112 and 104 isotopic chains with force parameters NL3, NL-SH and NL-Z2 sets. Three deformed chains (oblate, moderate prolate and…

We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…

We consider a set of identical mobile point-like charges (counter-ions) confined to a domain with curved hard walls carrying a uniform fixed surface charge density, the system as a whole being electroneutral. Three domain geometries are…