How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
An atomistic model of substoichiometric germanium oxide is generated through ab initio molecular dynamics. The resulting structure shows a predominance of threefold coordinated Ge and O atoms. We also generate substoichiometric models through bond-switchin ...
We investigate the accuracy provided by different treatments of the exchange and correlation effects, in particular the London dispersion forces, on the properties of liquid water using ab initio molecular dynamics simulations with density functional theor ...
Density functional approximations fail to provide a consistent description of weak molecular interactions arising from small electron density overlaps. A simple remedy to correct for the missing interactions is to add a posteriori an attractive energy term ...
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
We realize an integrated hybrid optonanomechanical transducer for the detection of weak forces. We propose and demonstrate with our system that dissipative feedback dramatically decreases the averaging time necessary to detect an incoherent force. (C) 2011 ...
A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides ...
As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...
Controlling the energy levels at the interface between an inorg. and an org. material is of importance to improve the properties in devices based on such hybrid interfaces, and can be obtained by the incorporation of dipole mols. between the materials. In ...
The bond orientational correlation function (BCF) of a semiflexible ring polymer on a flat surface is studied theoretically. For a stiff chain, we give an exact analytic form of BCF with perturbation calculations. For a chain sufficiently longer than its p ...
Molecular dynamics simulations of collision cascades in pure tungsten are performed to assess the primary damage due to irradiation. For short-range interaction the universal potential is used [1], while for long-range interaction, three different embedded ...
