Incorporating long-range physics in atomic-scale machine learning
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.
We present a new technique for the design and test of coaxial switched oscillators (SWOs). In this paper (Part I of a two-part paper), we concentrate on the electrostatic design of coaxial SWOs. We introduce a new design for the electrodes, which have been ...
Institute of Electrical and Electronics Engineers2016
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, the ...
A well-defined silica-based material with a homogeneous nanolayer presenting identical pairs of vicinal silanols has been prepared by reaction of the surface organometallic species[ SiOZr(CH2CMe3)(3)], obtained on a silica dehydroxylated at 900 degrees C, ...
The concept of electric energy is revisited in detail for semiconductors. We come to the conclusion that the main relationship used to calculate the energy related to the penetration of the electric field in semiconductors is missing a fundamental term. Fo ...
The diffusion of protons and hydroxide ions along water wires provides an efficient mechanism for charge transport that is exploited by biological membrane channels and shows promise for technological applications such as fuel cells. However, what is lacki ...
Characterizing and predicting the nuclear dynamics of electronically excited molecules is of paramount importance to the understanding of photochemical and photophysical processes in molecules and to the development of new technologies in domains like sola ...
The surface topography and local surface work function of ultrathin MgO(001) films on Ag(001) have been studied by noncontact atomic force microscopy (nc-AFM) and Kelvin probe force microscopy (KPFM). First principles calculations have been used to explain ...
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...
In a recent work [Laio, A., VandeVondele, J., Rothlisberger, U. J. Phys. Chem. B 2002 106, 7300] a novel method has been proposed to define dynamical electrostatic potential derived (D-RESP) charges for systems described within a quantum mechanics/mol. mec ...
The performance of popular molecular mechanics (MM) force fields in treating problems that involve ion-channel interactions is explored. We have used quantum mechanical/molecular mechanical (QM/MM) calculations to compute the electrostatic potential inside ...