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Concept

Champ multi-configurationnel auto-cohérent

Publications associées (30)

Large effect of metal substrate on magnetic anisotropy of Co on hexagonal boron nitride

Harald Brune, Stefano Rusponi, Jan Gui-Hyon Dreiser, Fabio Donati, Christian Wäckerlin, Aparajita Singha, Romana Baltic

We combine x-ray absorption spectroscopy (XAS), x-raymagnetic circular dichroism (XMCD) and x-ray magnetic linear dichroism (XMLD) data with first principles density functional theory (DFT) calculations and amultiorbital many-body Hamiltonian approach to u ...

2019

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019

ELM-induced cold pulse propagation in ASDEX Upgrade

Olivier Sauter, Richard Pitts, Stefano Coda, Basil Duval, Timothy Goodman, Yves Martin, Yann Camenen, Jan Horacek, Javier García Hernández, Duccio Testa, Marco Wischmeier, Jean-Marc Moret, Patrick Blanchard, Alessandro Pau, Federico Alberto Alfredo Felici, Roland Behn, Antonio José Pereira de Figueiredo, Cristian Sommariva, Benoît Labit, Holger Reimerdes, Laurie Porte, Christian Gabriel Theiler, Marc Gruber, Alexander Karpushov, Emiliano Fable, Ben McMillan, Federico Nespoli, Kevin Henricus Annemarie Verhaegh, Antoine Pierre Emmanuel Alexis Merle, Umar Sheikh, Matteo Fontana, Yanis Andrebe, Cristian Galperti, Joan Decker, Dávid Wágner, Cedric Kar-Wai Tsui, Doohyun Kim, Nicola Vianello, Pedro Andres Molina Cabrera, Anna Teplukhina, Thomas Binderup Jensen, Zhouji Huang, Attila Bencze, Claudio Marini, Wouter Vijvers, Himank Anand, Dahye Choi, Hoang Bao Le, Anton Malygin, Mélanie Preynas

In ASDEX Upgrade, the propagation of cold pulses induced by type-I edge localized modes (ELMs) is studied using electron cyclotron emission measurements, in a dataset of plasmas with moderate triangularity. It is found that the edge safety factor or the pl ...

2019

Capsule networks, but not convolutional networks explain global configurational visual effects

Michael Herzog, Adrien Christophe Doerig, Alban Bornet

In human vision, perception of local features depends on all elements in the visual field and their exact configuration. For example, observers performed a vernier discrimination task. When a surrounding square was added to the vernier, the task became muc ...

2019

Visual Correspondences for Unsupervised Domain Adaptation on Electron Microscopy Images

Pascal Fua, Mathieu Salzmann, Carlos Joaquin Becker, Róger Bermúdez Chacón, Okan Altingövde

We present an Unsupervised Domain Adaptation strategy to compensate for domain shifts on Electron Microscopy volumes. Our method aggregates visual correspondences—motifs that are visually similar across different acquisitions—to infer changes on the parame ...

Institute of Electrical and Electronics Engineers2020

Basic gestalt laws cannot explain uncrowding

Michael Herzog, Oh-Hyeon Choung, Einat Rashal

Visual crowding is the inability to perceive elements within clutter. Traditional crowding models, such as pooling, predict that performance deteriorates when flankers are added. However, this prediction has been disproved. For example, performance was fou ...

SAGE PUBLICATIONS LTD2019

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

Parasitic Oscillations in Smooth-Wall Circular Symmetric Gyrotron Beam Ducts

Stefano Alberti, Minh Quang Tran, Jean-Philippe Hogge, Trach-Minh Tran, Jérémy Genoud

In order to study parasitic oscillation that may occur in a realistic beam duct upstream to the gyrotron cavity, the self-consistent linear and spectral code TWANGlinspec has been modified. The large inhomogeneities in the smooth-wall beam duct geometry or ...

2018

How Do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?

Anne-Clémence Corminboeuf, Alberto Fabrizio

In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...

2018

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Berend Smit, Daniele Ongari, Davide Tiana

The copper paddle-wheel is the building unit of many metal organic frameworks. Because of the ability of the copper cations to attract polar molecules, copper paddle-wheels are promising for carbon dioxide adsorption and separation. They have therefore bee ...

American Chemical Society2017