相关论文: "Adiabatic" Elastic Constants in Hubbard-Corrected…

Dielectric elastomers have recently been proposed for various biologically-relevant applications, in which they may operate in fluidic environments where surface tension effects may have a significant effect on their stability and…

Stress-stress correlations in crystalline solids with long-range order can be straightforwardly derived using elasticity theory. In contrast, the `emergent elasticity' of amorphous solids, rigid materials characterized by an underlying…

Analytical expressions for the binding energy of electrons and positrons in dielectric clusters, analysed in this work, neglect the elastic effects. Therefore, we present the density-functional theory for neutral liquid clusters that…

We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or 'flavors' of…

We investigate the finite bending and the associated bending instability of an incompressible dielectric slab subject to a combination of applied voltage and axial compression, using nonlinear electro-elasticity theory and its incremental…

It is well known that the dielectric constant of two-dimensional (2D) electron system goes negative at low electron densities. A consequence of the negative dielectric constant could be the formation of the droplet state. The droplet state…

We present an ab initio study of the HeH$^+$ molecule. Using the quantum chemistry package MOLPRO and a large adapted basis set, we have calculated the adiabatic potential energy curves of the first 20 $^1 \Sigma^+$, 19 $^3\Sigma^+$, 12…

We report lifetime measurements of the metastable $6\mathrm{d}\, ^{2}\mathrm{D}_{5/2}$ and $6\mathrm{d}\, ^{2}\mathrm{D}_{3/2}$ states of Ra$^+$. The measured lifetimes, $\tau_{5} = $ 303.8(1.5) ms and $\tau_{3} = $ 642(9) ms, are important…

Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…

Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…

An adiabatic approach is developed for the problem of boundary friction between two atomically smooth and incommensurate solid surfaces, separated by a monolayer of lubricant atoms. This method permits to consider very slow macroscopic…

Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…

The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…

For solving unsteady hyperbolic conservation laws on cut cell meshes, the so called small cell problem is a big issue: one would like to use a time step that is chosen with respect to the background mesh and use the same time step on the…

Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

Pull-in (or electro-mechanical) instability occurs when a drastic decrease in the thickness of a dielectric elastomer results in electrical breakdown, which limits the applications of dielectric devices. Here we derive the criteria for…

We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…

Discrete models of dislocations in cubic crystal lattices having one or two atoms per unit cell are proposed. These models have the standard linear anisotropic elasticity as their continuum limit and their main ingredients are the elastic…

Electric quadrupolar state in a frustrated quantum magnet $\rm Tb_{2+\it \delta}Ti_{2-\it \delta}O_7$ has been studied by means of ultrasonic and magnetostriction measurements. A single crystal showed elastic anomaly at about 0.4 K,…