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Incorporating long-range physics in atomic-scale machine learning

Publications associées (38)

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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 ...

Springer2016

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 ...

Amer Chemical Soc2016

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 ...

American Institute of Physics2016

A Switched Oscillator Geometry Inspired by a Curvilinear Space-Part I: DC Considerations

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 ...

Amer Physical Soc2014

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 ...

EPFL2013

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, ...

AMER CHEMICAL SOC2012

Topography and work function measurements of thin MgO(001) films on Ag(001) by nc-AFM and KPFM

Marina Pivetta

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 ...

2010

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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 ...

2009

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 ...

2004