We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent van der Waals density functionals (vdW-DFs). In terms of speed and accuracy, we find that the dispersion-energy-corrected Revised Perdue-Burke-Enzerhof (RPB...

Nowadays the state of the art Density Functional Theory (DFT) codes are based on local (LDA) or semilocal (GGA) energy functionals. Recently the theory of a truly nonlocal energy functional has been developed. It has been used mostly as a post DFT calculation approach, i.e. by applying the functional on the charge density calculated using any standard DFT code, thus obtaining a new improved val...

We performed simulations for solid molecular hydrogen at high pressures (250 GPa ≤ P ≤ 500 GPa) along two isotherms at T = 200 K (phase III) and at T = 414 K (phase IV). At T = 200 K, we considered likely candidates for phase III, the C2c and Cmca12 structures, while at T = 414 K in phase IV, we studied the Pc48 structure. We employed both Coupled Electron-Ion Monte Carlo (CEIMC) and Path Integ...

We develop a proper nonempirical spin-density formalism for the van der Waals density functional (vdW-DF) method. We show that this generalization, termed svdW-DF, is firmly rooted in the single-particle nature of exchange and we test it on a range of spin systems. We investigate in detail the role of spin in the nonlocal correlation driven adsorption of H_{2} and CO_{2} in the linear magnets M...

The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but also optoelectronic properties. Progress in machine-learned potentials has recently enabled modeling the finite temperature behavior these materials using fully atomistic methods with near first-principles accuracy. Here, we systematically analyze heating and cooling rate, simulation siz...

In this review we report on interaction potential surface calculations of Rg–XY (Rg = rare gas and X, Y = halogens) van der Waals (vdW) complexes. Experimental data available on the structure and dynamics of such systems mainly originate from the B← X excitation spectroscopy and, therefore, potential surfaces for both electronic states involved are required for the theoretical treatments. Hence...

Hydrogen storage in carbonaceous materials and their derivatives is currently a widely investigated topic. The rational design of novel adsorptive materials is often attempted with the help of computational chemistry tools, in particular density functional theory (DFT). However, different exchange-correlation functionals provide a very wide range of hydrogen binding energies. The aim of this ar...

The present work was an attempt to evaluate the potentialities of using SWCNTs as nanovectors for drug delivery of anticancer drug Oxaliplatin. First-principles van der Waals density functional (vdW-DF) calculations are used to investigate the incorporation of oxaliplatin inside the typical semiconducting and metallic single wall carbon nanotubes with various diameters (SWCNTs). Adsorption ener...