Related papers: Electronic, dielectric and optical properties of t…
Water shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H$_2$O and D$_2$O, however with different temperature dependences for the two isotopes. It is often noted that comparing the…
Based on ab initio density-functional-theory using generalized gradient approximation, we systematically study the optical and electronic properties of the insulating dense sodium phase (Na-hp4) reported recently [Ma \textit{et al.}, Nature…
We present compelling experimental evidence for a successful electrostatic trapping of two-dimensional dipolar excitons that results in stable formation of a well confined, high-density and spatially uniform dipolar exciton fluid. We show…
Confined electrons in low dimensions host desirable material functions for downscaled electronics as well as advanced energy technologies. Thermoelectricity is a most fascinating example, since the dimensionality modifies the electron…
Recently, some eccentricity-invariant properties of random, isotropic, two-dimensional (2D) systems of conductive ellipses have been reported [Phys. Rev. B \bf{104}, 184205 (2021)]. Moreover, the authors suggested that this invariance might…
Obtaining ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. Alkali hydride molecules have permanent dipole significantly…
Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…
Water exhibits rich polymorphism, where more than 20 crystalline phases have been experimentally reported. Five of them are metastable and form at low temperatures by either heating amorphous ice or degassing clathrate hydrates. However,…
This article reviews the static and dynamic properties of spontaneous superstructures formed by electrons. Representations of such electronic crystals are charge density waves and spin density waves in inorganic as well as organic low…
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER,…
The interaction of charges in dielectric materials is screened by the dielectric constant of the bulk dielectric. In dielectric theories, screening is assigned to the surface charge appearing from preferential orientations of dipoles along…
The turbulent dynamics of nearby and extragalactic gas structures can be studied with the column density power spectrum, which is often described by a broken power-law.In an extragalactic context, the breaks in the power spectra have been…
The large deformations and break up of circular 2D liquid patches in a high Reynolds number (Re=1000) gas flow are investigated numerically. The 2D, plane flow Navier--Stokes equations are directly solved with explicit tracking of the…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat acts only on a relative velocity along the interatomic axis.…
The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…
Discotic ionic liquid crystals (DILCs) consist of self-assembled superdiscs of cations and anions that spontaneously stack in linear columns with high one-dimensional ionic and electronic charge mobility, making them prominent model systems…
Periodic configurations of electrodes, in particular of microelectrodes, have been of interest since the advent of microfabrication. In this report, theory which is common to any periodic cell (or any cell that can be extended periodically)…
Dielectric spectra (10^4-10^11 Hz) of water and ice at 0 {\deg}C are considered in terms of proton conductivity and compared to each other. In this picture, the Debye relaxations, centered at 1/{\tau}_W ~ 20 GHz (in water) and 1/{\tau}_I ~…
Currently ~36 different absorption bands have been detected in the infrared spectra of cold, dense interstellar and circumstellar environments. These are attributed to the vibrational transitions of ~17 different molecules frozen on dust…