相关论文: Water on hexagonal boron nitride from diffusion Mo…

The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which is difficult to accurately model at the atomic scale. In this study, we employ a combined approach of Density Functional…

Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…

The interaction of water with Fe$_3$O$_4$(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative adsorption is strongly promoted at surface defect sites, while…

We report a study of the electronic dissociation energy of the water dimer using quantum Monte Carlo (QMC) techniques. We have performed variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) calculations of the…

We report diffusion quantum Monte Carlo (DMC) and many-body $GW$ calculations of the electronic band gaps of monolayer and bulk hexagonal boron nitride (hBN). We find the monolayer band gap to be indirect. $GW$ predicts much smaller…

Although Boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of…

The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…

The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation,…

Ground state diffusion Monte Carlo is used to investigate the binding energies and carrier probability distributions of excitons, trions, and biexcitons in a variety of two-dimensional transition metal dichalcogenide materials. We compare…

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…

We present a variational MonteCarlo (VMC) and lattice regularized diffusion MonteCarlo (LRDMC) study of the binding energy and dispersion curve of the water dimer. As a variation ansatz we use the JAGP wave function, an implementation of…

Fermionic cold atoms in optical traps provide viable quantum simulators of correlation effects in electronic systems. For dressed Rydberg atoms in two-dimensional traps with out-of-plane dipole moments, a realistic model of the pairwise…

There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…

This study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals (vdW) interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the strongly…

We review quantum Monte Carlo results on energetic and structure properties of quantum fluids adsorbed in a bundle of carbon nanotubes. Using realistic interatomic interactions the different adsorption sites that a bundle offer are…

All-electron Fixed-node Diffusion Monte Carlo (FN-DMC) calculations for the nonrelativistic ground-state energy of the water molecule at equilibrium geometry are presented. The determinantal part of the trial wavefunction is obtained from a…

Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…

Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the H$_2$O molecule is well reproduced by…

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…

The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource efficiency and environmental sustainability. This study…