Related papers: First-Principle Description of Correlation Effects…
The phase behavior of hard rectangular rods with length L and diameter D is studied in a narrow slit-like pore using the Parsons-Lee density functional theory. Using the restricted orientation approximation, we find strong adsorption at the…
Self-propelled particles display unique collective phenomena, due to the intrinsic coupling of density and polarity. For instance, the giant number fluctuation appears in the orientationally ordered state, and the motility-induced phase…
Many geologic materials have a composite structure, in which macroscopic mechanical behavior is determined by the properties, shape, and heterogeneous distribution of individual constituents. In particular, sedimentary rocks commonly…
The article demonstrates uncommon manifestation of spatial dispersion in low refractive index contrast 3D periodic dielectric composites with periods of about one tenth of the wavelength. First principles simulations by the well established…
The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
Strongly correlated materials are profoundly affected by the repulsive electron-electron interaction. This stands in contrast to many commonly used materials such as silicon and aluminum, whose properties are comparatively unaffected by the…
Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…
We extend the first-principles analysis of attosecond transient absorption spectroscopy to two-dimensional materials. As an example of two-dimensional materials, we apply the analysis to monolayer hexagonal boron nitride (h-BN) and compute…
Due to the noticeable structural similarity and being neighborhood in periodic table of group-IV and -V elemental monolayers, whether the combination of group-IV and -V elements could have stable nanosheet structures with optimistic…
Collective electronic fluctuations in correlated materials give rise to various important phenomena, such as existence of the charge ordering, superconductivity, Mott insulating and magnetic phases, plasmon and magnon modes, and other…
Plasmon excitations in free-standing graphene and graphene/hexagonal boron nitride (hBN) heterostructure are studied using linear-response time-dependent density functional theory within the random phase approximation. Within a single…
This study proposes a theoretical model for studying the spin characteristics and angular correlations of fission fragments of heavy nuclei. The mechanisms of spin formation, including the influence of transverse vibrations, are considered…
Interfacial properties of colloid--polymer mixtures are examined within an effective one--component representation, where the polymer degrees of freedom are traced out, leaving a fluid of colloidal particles interacting via polymer--induced…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
An extensive set of first-principles density functional theory calculations have been performed to study the behaviour of He, C and N solutes in austenite, dilute Fe-Cr-Ni austenitic alloys and Ni in order to investigate their influence on…
We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set…
The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory (local second-order Moller-Plesset perturbation theory, LMP2). Our results show that both electrostatic and London…