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A van der Waals (vdW) density functional was implemented in the mixed basis approach previously developed for studying two dimensional systems, in which the vdW interaction plays an important role. The basis functions here are taken to be…

Computational Physics · Physics 2017-12-27 Chung-Yuan Ren , Yia-Chung Chang , Chen-Shiung Hsue

Using fourth-order perturbation theory, a general formula for the van der Waals potential of two neutral, unpolarized, ground-state atoms in the presence of an arbitrary arrangement of dispersing and absorbing magnetodielectric bodies is…

Quantum Physics · Physics 2007-05-23 Hassan Safari , Stefan Yoshi Buhmann , Dirk-Gunnar Welsch , Ho Trung Dung

Van der Waals (vdW) materials offer new ways to assemble artificial electronic media with properties controlled at the design stage, by combining atomically defined layers into interfaces and heterostructures. Their potential for…

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…

We obtained new nonrelativistic expression for the dynamical van der Waals atom -surface interaction energy of very convenient form for different applications. It is shown that classical result (Ferrell and Ritchie, 1980) holds only for a…

Other Condensed Matter · Physics 2011-08-10 G. V. Dedkov , A. A. Kyasov

van der Waals (vdW) interaction plays a fundamental role in the surface-molecules related phenomena. Tuning of the correlated charge fluctuation in the vdW complex is a plausible way to modulate the molecules interaction at the atomic…

Mesoscale and Nanoscale Physics · Physics 2016-01-20 Manoharan Muruganathan , Jian Sun , Tomonori Imamura , Hiroshi Mizuta

Density functional theory calculations with a correction of the long-range dispersion force, namely the van der Waals (vdW) force, are performed for SiC polytypes. The lattice parameters are in good agreement with those obtained from…

Materials Science · Physics 2021-01-19 Sakiko Kawanishi , Teruyasu Mizoguchi

The origin of a chemical reaction between two reactant atoms is associated to the activation energy, with the assumption that, high-energy collisions between these atoms, are the ones that overcome the activation energy. Here, we (i) show…

General Physics · Physics 2014-05-20 Andrew Das Arulsamy

Understanding surface forces of two-dimensional (2D) materials is of fundamental importance as they govern molecular dynamics and atomic deposition in nanoscale proximity. Despite recent observations in wetting transparency and remote…

Mesoscale and Nanoscale Physics · Physics 2024-06-12 Gianluca Vagli , Tian Tian , Franzisca Naef , Hiroaki Jinno , Kemal Celebi , Elton J. G. Santos , Chih-Jen Shih

Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir forces, are of universal nature present at any length scale between any types of systems with finite dimensions. Such interactions are important not…

Materials Science · Physics 2016-11-23 L. M. Woods , D. A. R. Dalvit , A. Tkatchenko , P. Rodriguez-Lopez , A. W. Rodriguez , R. Podgornik

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…

Mesoscale and Nanoscale Physics · Physics 2020-05-12 Prashanth S. Venkataram , Jan Hermann , Teerit J. Vongkovit , Alexandre Tkatchenko , Alejandro W. Rodriguez

Filamentary objects such as nano-wires, nanotubes and DNA are of current interest in physics, nanoscience, chemistry, biology and medicine. They can interact via strong, exceptionally long-ranged many-object van der Waals (vdW, dispersion)…

Materials Science · Physics 2026-02-24 Subhojit Pal , John F. Dobson , Mathias Boström

The van der Waals (vdW) density functional (vdW-DF) method [ROPP 78, 066501 (2015)] describes dispersion or vdW binding by tracking the effects of an electrodynamic coupling among pairs of electrons and their associated exchange-correlation…

Strongly Correlated Electrons · Physics 2018-02-21 Yang Jiao , Elsebeth Schröder , Per Hyldgaard

We study theoretically the van der Waals interaction between two atoms out of equilibrium with isotropic electromagnetic field. We demonstrate that at large interatomic separations, the van der Waals forces are resonant, spatially…

Quantum Physics · Physics 2018-05-09 Yury Sherkunov

The structure and stability of atomic and molecular systems with van der Waals (vdW) bonding are often determined by the interplay between attractive dispersion interactions and repulsive interactions caused by electron confinement. Arising…

Chemical Physics · Physics 2022-02-17 Ornella Vaccarelli , Dmitry V. Fedorov , Martin Stöhr , Alexandre Tkatchenko

Vertical stacking of monolayers via van der Waals assembly is an emerging field that opens promising routes toward engineering physical properties of two-dimensional (2D) materials. Industrial exploitation of these engineering…

The investigation of 2D van der Waals (vdW) materials is a vibrant, fast moving and still growing interdisciplinary area of research. 2D vdW materials are truly 2D crystals with strong covalent in-plane bonds and weak van der Waals…

Mesoscale and Nanoscale Physics · Physics 2017-04-05 Ursula Wurstbauer , Bastian Miller , Eric Parzinger , Alexander W. Holleitner

We consider the the van der Waals force involving excited atoms in general environments, constituted by magnetodielectric bodies. We develop a dynamical approach studying the dynamics of the atoms and the field, mutually coupled. When only…

Quantum Physics · Physics 2017-02-24 Pablo Barcellona , Roberto Passante , Lucia Rizzuto , Stefan Yoshi Buhmann

The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At…

While the interactions between water molecules are dominated by strongly directional hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der Waals (vdW) forces are essential for understanding the properties of…

Computational Physics · Physics 2016-07-07 Tobias Morawietz , Andreas Singraber , Christoph Dellago , Jörg Behler