Related papers: Point defect absorption by grain boundaries in $\a…
The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of…
The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…
The systematic investigation of the ground state and fission properties of even-even actinides and superheavy nuclei with $Z=90-120$ from the two-proton up to two-neutron drip lines with proper assessment of systematic theoretical…
We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
The adiabatic approximation in time-dependent density functional theory (TDDFT) is known to give an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
Doping of a two-dimensional (2D) material by impurity atoms occurs \textit{via} two distinct mechanisms: absorption of the dopants by the 2D crystal or adsorption on its surface. To distinguish the relevant mechanism, we systematically dope…
We study light absorption by weakly rough metal surfaces with the roughness amplitude and correlation length smaller than the skin depth in metal. We develop a systematic perturbative approach for calculation of the absorptance in such…
Within the framework of ab initio time-dependent density-functional theory (TD-DFT), we propose a static approximation to the exchange-correlation kernel based on the jellium-with-gap model. This kernel accounts for electron-hole…
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…
The particle-hole interaction problem is longstanding within time-dependent density functional theory (TDDFT) and leads to extreme errors in the prediction of K-edge X-ray absorption spectra (XAS). We derive a linear-response formalism that…
Most of the sinks able to absorb the point defects created under irradiation exhibit a stronger elastic interaction with the interstitial defect I than with the vacancy defect V. This bias of their elastic interaction (EB) is supposed to…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
Using self-energy-corrected density functional theory (DFT) and a coherent scattering-state approach, we explain current-voltage (IV) measurements of four pyridine-Au and amine-Au linked molecular junctions with quantitative accuracy.…
A comparative study of fracture in Al is carried out by using quantum mechanical and empirical atomistic description of atomic interaction at crack tip. The former is accomplished with the density functional theory (DFT) based…
Density functional perturbation theory is a well-established method to study responses of molecules and solids, especially responses to atomic displacements or to different perturbing fields (electric, magnetic). Like for density functional…
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…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
It is shown, that mechanical alignment can be efficient for suprathermally rotating grains, provided that they drift with supersonic velocities. Such a drift should be widely spread due to both Alfv\'{e}nic waves and ambipolar diffusion.…