相关论文: Many-body dispersion effects in the binding of ads…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
We present a quantitative study of many-body effects including the three-particle level on second-harmonic generation in monolayer MoS$_2$. Our approach combines many-body perturbation theory with time-dependent current-density-functional…
Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions,…
In this Letter a N-body theory for the radiative heat exchange in thermally non equilibrated discrete systems of finite size objects is presented. We report strong exaltation effects of heat flux which can be explained only by taking into…
Transition Metal Dichalcogenides (TMD) are layered materials obtained by stacking two-dimensional sheets weakly bonded by van der Waals interactions. In bulk TMD, band dispersions are observed in the direction normal to the sheet plane…
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…
Convergent beam electron diffraction is routinely applied for studying deformation and local strain in thick crystals by matching the crystal structure to the observed intensity distributions. Recently, it has been demonstrated that CBED…
An extensive analytical and numerical investigation has been carried out to examine the role played by many-body effects on various $\alpha$-$\mathcal{T}_3$ materials under an off-resonance optical dressing field. Additionally, we explore…
The effects of point defects on the loss of either energies of ballistic electron beams or incident photons are studied by using a many-body theory in a multi-quantum-well system. This includes the defect-induced vertex correction to a bare…
We investigate theoretically the adhesion and electronic properties of graphene on a muscovite mica surface using the density functional theory (DFT) with van der Waals (vdW) interactions taken into account (the vdW-DF approach). We found…
We present the results of a recently developed approach where the interplay between the itinerant and localized character of electrons in narrow band materials is described by adding on-site correlation effects to a first principle band…
Conductivity models for warm dense matter inform simulations of planetary structure and fusion experiments. State-of-the-art conductivity calculations based on density functional theory approximate many-body physics and neglect…
We describe a many-body theory for interlayer dispersion forces between weakly disordered atomically thin crystals and numerically investigate the role of disorder for different layer-separation distances and for different densities of…
Recently it has been suggested that many-body localization (MBL) can occur in translation-invariant systems, and candidate 1D models have been proposed. We find that such models, in contrast to MBL systems with quenched disorder, typically…
We construct a new noncovalent benchmark dataset 3BXB that combines halogen-bonded bimolecular complexes from the SH250 dataset [Kriz and Rezac, Phys. Chem. Chem. Phys. 2022, 24, 14794] with a third interacting partner, either H$_2$O or…
Scanning tunneling microscopy (STM) has been a fundamental tool to characterize many-body effects in condensed matter systems, from extended solids to quantum dots. STM of molecules decoupled from the supporting conductive substrate has the…
In one dimension, noninteracting particles can undergo a localization-delocalization transition in a quasiperiodic potential. Recent studies have suggested that this transition transforms into a many-body localization (MBL) transition upon…
Multiple speckle diffusing wave spectroscopy (MSDWS) can be applied to measure spatially heterogeneous mechanical behavior in soft solids, with high sensitivity to deformation and both spatial and temporal resolution. In this paper, we…
Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps to carburization of metal. Here, we use density functional theory total energy calculations with the climbing-image nudged elastic band method to…
Ab initio calculations have been carried out to study the magnetic dipole and electric quadrupole hyperfine structure constants of $^{205}$Pb$^+$. Many-body effects have been considered to all orders using the relativistic coupled-cluster…