Related papers: Fluctuational Electrodynamics in Atomic and Macros…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
In pure anisotropic or layered superconductors thermal fluctuations induce a van der Waals attraction between flux lines. This attraction together with the entropic repulsion has interesting consequences for the low field phase diagram; in…
The two-dimensional (2D) material Cr$_2$Ge$_2$Te$_6$ is a member of the class of insulating van der Waals magnets. Here, using high resolution angle-resolved photoemission spectroscopy in a detailed temperature dependence study, we identify…
It is shown that it is now possible to include van der Waals interactions via a nonempirical implementation of density functional theory to describe the correlation energy in electronic structure calculations on infinite systems of no…
A simple and computationally efficient scheme to calculate approximate imaginary-frequency dependent polarizability, hence asymptotic van der Waals coefficient, within density functional theory is proposed. The dynamical dipolar…
Interactions between objects can be classified as fundamental or emergent. Fundamental interactions are either extremely short-range or decay inversely with the separation distance, such as the Coulomb potential between charges or the…
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…
Accurate treatment of the long-range electron correlation energy, including van der Waals (vdW) or dispersion interactions, is essential for describing the structure, dynamics, and function of a wide variety of systems. Among the most…
The static-exchange model (SEM) and the modified static-exchange model (MSEM) recently introduced by Ray [1] is applied to study the elastic collision between two hydrogen-like atoms when both are in ground states considering the system as…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Molecular-scale manipulation of electronic/ionic charge accumulation in materials is a preeminent challenge, particularly in electrochemical energy storage. Layered van der Waals (vdW) crystals exemplify a diverse family of materials that…
The unitary transformation that leads from the minimal-coupling description to the electric-dipole one is analysed in detail. The momentum cut-off function f(k), which is understood in the definition of such a transformation, is obtained…
We investigate basic hydrogen quantities like the molecular bond length, the molecular dissociation energy and the van-der-Waals interaction in idealized situations in an effort to discern a suitable exchange-correlation functional for the…
A GW calculation based on a truncated Coulomb interaction with an added small q limit was applied to 2D van der Waals heterolayered structures, and the Kane dispersion model was used to determine the accurate band gap edge. All ab initio…
This work is about fluctuations of the surface charge between two media with distinct dielectric functions. The long-range correlation of the surface charge fluctuations is treated classically and quantum mechanically, in the non-retarded…
The fluctuation exchange, or FLEX, approximation for interacting electrons is applied to study instabilities in the standard three-band model for CuO2 layers in the high-temperature superconductors. Both intra-orbital and near-neigbor…
Van der Waals (vdW) and Casimir interactions depend crucially on material properties and geometry, especially at molecular scales, and temperature can produce noticeable relative shifts in interaction characteristics. Despite this, common…
The work is devoted to studying some new classical electrodynamics models of interacting charged point particles and related with them physical aspects. Based on the vacuum field theory no-geometry approach, developed in \cite{BPT,BPT1},…
Magnetic van der Waals (vdW) materials are promising for memory and logic applications because of their highly tunable magnetic properties and compatibility with vdW heterostructure devices. However, in conventional plan-view measurements,…
A new implementation is proposed for including van der Waals (vdW) interactions in Density Functional Theory (DFT) using the Maximally-Localized Wannier functions (MLWFs), which is free from empirical parameters. With respect to the…