相关论文: Many-body dispersion effects in the binding of ads…

The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…

The interaction of water molecules with metal surfaces is typically weak and as a result van der Waals (vdW) forces can be expected to be of importance. Here we account for the systematic poor treatment of vdW forces in most popular density…

We study the dependence of the heat transfer and the van der Waals friction between two semi-infinite solids on the dielectric properties of the bodies. We show that the heat transfer and van der Waals friction at short separation between…

We investigate a recently developed approach [P. L. Silvestrelli, Phys. Rev. Lett. 100, 053002 (2008); J. Phys. Chem. A 113, 5224 (2009)] that uses maximally localized Wannier functions to evaluate the van der Waals contribution to the…

Chromatic dispersion, an inherent wavelength-dependent phenomenon in optical systems, has traditionally been regarded as a detrimental effect to be minimized in imaging and display. Here, we present a paradigm shift by deliberately…

We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…

We study the effects of chemical bonding on Raman scattering from benzenethiol chemisorbed on silver clusters using time-dependent density functional theory (TDDFT). Raman scattering cross sections are computed using a formalism that…

Using first-principles calculations based on density-functional theory (DFT) we investigated the effects of the van der Waals (vdW) interactions on the structural and electronic properties of anthracene and pentacene adsorbed on the Ag(111)…

We derive a general effective many-body theory for bosonic polar molecules in strong interaction regime, which cannot be correctly described by previous theories within the first Born approximation. The effective Hamiltonian has additional…

In this article we describe recent progress in the computational many-body theory of metal surfaces, and focus on current techniques beyond the local-density approximation of density-functional theory. We overview various applications to…

Molecular adsorption on surfaces plays a central role in catalysis, corrosion, desalination, and many other processes of relevance to industry and the natural world. Few adsorption systems are more ubiquitous or of more widespread…

By explicitly including fractionally ionic contributions to the polarizability of a many-component system we are able to significantly improve on previous atom-wise many-body van der Waals approaches with essentially no extra numerical…

Adhesion is a key issue for researchers of various fields, it is therefore of uppermost importance to understand the parameters that are involved. Commonly, only surface parameters are employed to determine the adhesive forces between…

We present an extensive set of surface and chemisorption energies calculated using state of the art many-body perturbation theory. In the first part of the paper we consider ten surface reactions in the low coverage regime where…

Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…

Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…

In order to resolve an outstanding discrepancy between experiment and theory regarding the ground-state structure of Mg(BH4)2, we examine the importance of long-range dispersive interactions on the compound's thermodynamic stability.…

Van der Waals torque determines the relative rotational motion between anisotropic objects, being of relevance to low-dimensional systems. Here we demonstrate a substantial torque between anisotropic two-dimensional materials that arises…

We introduce a class of variational wavefunctions that capture the long-range interaction between neutral systems (atoms and molecules) without changing the diagonal of the density matrix of each monomer. The corresponding energy…

Density-density response functions are evaluated for nondegenerate multisubband electron systems in the random-phase approximation for arbitrary wave number and subband index. We consider both quasi-two-dimensional and quasi-one-…