相关论文: Water on BN doped benzene: A hard test for exchang…

We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…

The non-local van der Waals density functional (vdW-DF) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)] is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be…

The adsorption of benzene and C60 on graphene and boron nitride (BN) is studied using density functional theory with the non-local correlation functional vdW-DF. By comparing these systems we can systematically investigate their adsorption…

Due to their current and future technological applications, including realisation of water filters and desalination membranes, water adsorption on graphitic sp$^{2}$-bonded carbon is of overwhelming interest. However, these systems are…

Despite a recent flurry of experimental and simulation studies, an accurate estimate of the interaction strength of water molecules with hexagonal boron nitride is lacking. Here we report quantum Monte Carlo results for the adsorption of a…

Clay minerals are ubiquitous in nature, and the manner in which they interact with their surroundings has important industrial and environmental implications. Consequently, a molecular-level understanding of the adsorption of molecules on…

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…

Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers of the water hexamer. Both approaches predict the so-called…

We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azobenzene (C6H5-N2-C6H5) at the coinage metal surfaces…

The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…

It is known that ab initio molecular dynamics (AIMD) simulations of liquid water, based on the generalized gradient approximation (GGA) to density functional theory (DFT), yield structural and diffusive properties in reasonable agreement…

In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the…

We present a new analysis of exchange and dispersion effects for calculating halogen-bonding interactions in a wide variety of complex dimers (69 total) within the XB18 and XB51 benchmark sets. Contrary to previous work on these systems, we…

Accounting for dispersion interactions is essential in approximate density functional theory (DFT). Often, a correction potential based on the London formula is added, which is damped at short distances to avoid divergence and double…

We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3…

The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between the molecule and the surface, the binding is typically…

Kohn-Sham density functional theory (DFT) has become established as an indispensable tool for investigating aqueous systems of all kinds, including those important in chemistry, surface science, biology and the earth sciences. Nevertheless,…

We present large-scale density-functional theory (DFT) calculations and temperature programmed desorption measurements to characterize the structural, energetic and vibrational properties of the functionalized molecular switch…

DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…

Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…