Related papers: Van-der-Waals exchange-correlation functionals and…
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…
Without the use of any empirical fitting to experimental or high-level ab initio data, we present a double-hybrid density functional approximation for the exchange-correlation energy, combining the exact Hartree-Fock exchange and…
Reactive cross-sections for the collision of open shell S(^1D) atoms with ortho- and para-hydrogen, in the kinetic energy range 1-120 K, have been calculated using the hyperspherical quantum reactive scattering method developed by Launay et…
The availability of accurate computational tools for modeling and simulation is vital to accelerate the discovery of materials capable of storing hydrogen (H2) under given parameters of pressure swing and temperature. Previously, we…
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,…
Reliable predictions of surface chemical reaction energetics require an accurate description of both chemisorption and physisorption. Here, we present an empirical approach to simultaneously optimize semi-local exchange and non-local…
Van der Waals heterostuctures, made from stacks of two-dimensional materials, exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling…
Is the plasmon description within the non-local correlation of the van der Waals density functional by Dion and coworkers (vdW-DF1) robust enough to describe all exchange-correlation components? To address this question, we design an…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We predict the structures of neutral gas-phase gold clusters ($Au_n$, $n$ = 5$-$13) at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio molecular dynamics. The structures of neutral…
We report on a many-electron wavefunction theory study for the reaction energetics of hydrogen dissociation on the Si(100) surface. We demonstrate that quantum chemical wavefunction based methods using periodic boundary conditions can…
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…
Further thermodynamic investigations into the behaviour of a polar dielectric working fluid under non-equilibrium and negative pressure conditions are reported. The establishment of a long-range van der Waals interaction between clathrate…
Semiconducting two-dimensional materials and their heterostructures gained a lot of interest for applications as well as fundamental studies due to their rich optical properties. Assembly in van der Waals heterostacks can significantly…
Two-dimensional transition metal dichalcogenides (TMD) offer a unique platform for creating van-der-Waals heterojunctions with fascinating physical properties and promising applications in optoelectronics and valleytronics. Because of their…
We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minimum energy structures is evaluated with reference to second…
We study the theoretical foundations for the pressure shifts in high-precision atomic beam spectrosopy of hydrogen, with a particular emphasis on transitions involving higher excited P states. In particular, the long-range interaction of an…
The exchange-correlation hole and potential of the homogeneous electron gas have been investigated within the random-phase approximation, employing the plasmon-pole approximation for the linear density response function. The angular…
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…