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Concept

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Publications associées (26)

WILD SOLUTIONS TO SCALAR EULER-LAGRANGE EQUATIONS

Carl Johan Peter Johansson

. We study very weak solutions to scalar Euler-Lagrange equations associated with quadratic convex functionals. We investigate whether W1,1 solutions are necessarily W 1,2 Nash and Schauder applicable. We answer this question positively for a suitable clas ...

Amer Mathematical Soc2024

Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states

Alfredo Pasquarello, Stefano Falletta

Through the use of the piecewise-linearity condition of the total energy, we correct the self-interaction for the study of polarons by constructing nonempirical functionals at the semilocal level of theory. We consider two functionals, the gamma DFT and mu ...

Aip Publishing2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Regressive Tomography and Direct Regressive Reconstruction: A Research Note

Henri Weisen

Two related methods for inverting line-integrated measurements are presented in this research paper in the context of the recent deuterium-tritium experiments in the JET tokamak. Unlike traditional methods of tomography, these methods rely on making use of ...

2023

A Characterisation Of The Continuum Gaussian Free Field In Arbitrary Dimensions

Juhan Aru

We prove that under certain mild moment and continuity assumptions, the d-dimensional continuum Gaussian free field is the only stochastic process satisfying the usual domain Markov property and a scaling assumption. Our proof is based on a decomposition o ...

ECOLE POLYTECHNIQUE2022

Invariant integrals on topological groups

Vasco Schiavo

We generalize the fixed-point property for discrete groups acting on convex cones given by Monod in [23] to topological groups. At first, we focus on describing this fixed-point property from a functional point of view, and then we look at the class of gro ...

ACADEMIC PRESS INC ELSEVIER SCIENCE2022

Fluctuation estimates for the multi-cell formula in stochastic homogenization of partitions

In this paper we derive quantitative estimates in the context of stochastic homogenization for integral functionals defined on finite partitions, where the random surface integrand is assumed to be stationary. Requiring the integrand to satisfy in addition ...

2022

Nonempirical hybrid functionals for advanced electronic-structure calculations

Thomas Bischoff

Electronic-structure calculations based on hybrid functionals have emerged as a standard technique used in physics, chemistry, and material science. Despite this success, hybrid functionals have the drawback of containing undetermined parameters. To overc ...

EPFL2021

On the constancy theorem for anisotropic energies through differential inclusions

Riccardo Tione

In this paper we study stationary graphs for functionals of geometric nature defined on currents or varifolds. The point of view we adopt is the one of differential inclusions, introduced in this context in the recent papers (De Lellis et al. in Geometric ...

2021

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

Michele Ceriotti, Michael John Willatt

We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

Springer International Publishing2020

High-Frequency Analysis Of Parabolic Stochastic Pdes

Carsten Hao Ye Chong

We consider the problem of estimating stochastic volatility for a class of second-order parabolic stochastic PDEs. Assuming that the solution is observed at high temporal frequency, we use limit theorems for multipower variations and related functionals to ...

INST MATHEMATICAL STATISTICS2020

System for planning and/or providing neuromodulation, especially neurostimulation

Grégoire Courtine, Marco Capogrosso, Fabien Bertrand Paul Wagner, Vincent Delattre, Karen Minassian, Miroslav Caban

The present invention relates system for planning and/or providing neuromodulation (10), especially neurostimulation, comprising - a neurostimulator (24) comprising a least one electrode (22), - functional mapping module (38) configured and arranged such t ...

2019

Koopmans-Compliant Functionals and Potentials and Their Application to the GW100 Test Set

Nicola Marzari, Nicola Colonna, Ngoc Linh Nguyen

Koopmans-compliant (KC) functionals have been shown to provide accurate spectral properties through a generalized condition of piecewise linearity of the total energy as a function of the fractional addition/removal of an electron to/from any orbital. We a ...

AMER CHEMICAL SOC2019

Functional relations in nineteen-vertex models with domain-wall boundaries

Aleksi Antoine Bossart, Alexander Huyberechts

This work is concerned with functional properties shared by partition functions of nineteen-vertex models with domain-wall boundary conditions. In particular, we describe both Izergin-Korepin and Fateev-Zamolodchikov models with the aforementioned boundary ...

2019

Non-local Functionals Related to the Total Variation and Connections with Image Processing

Hoài-Minh Nguyên

We present new results concerning the approximation of the total variation,

\int_{\Omega} |\nabla u|

, of a function

u

by non-local, non-convex functionals of the form $$ \Lambda_\delta u = \int_{\Omega} \int_{\Omega} \frac{\delta \varphi \big( |u(x) - ...

2018

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M-2(dobdc) Metal-Organic Frameworks

Berend Smit

Small-molecule binding in metal-organic frameworks (MOFs) can be accurately studied both experimentally and computationally, provided the proper tools are employed. Herein, we compare and contrast properties associated with guest binding by means of densit ...

American Chemical Society2017

Synthesis of Cross-linked Ionic Poly(styrenes) and their Application as Catalysts for the Synthesis of Carbonates from CO2 and Epoxides

Paul Joseph Dyson, Zhaofu Fei, Felix Daniel Bobbink, Antoine Philippe Van Muyden, Aswin Gopakumar

A series of dicationic styrene-functionalized imidazolium-based salts, in which the two imidazolium rings are bridged by a functionalized spacer, are prepared. The salts are polymerized to afford cross-linked imidazolium-based ionic polystyrene materials, ...

Wiley-VCH Verlag2017

Synthetic Approaches to Functional Derivatives of Cycl[3.2.2]Azine-1,2-Dicarboxylic Acid - Perspective Building Blocks for pi-Extended Macrocyclic Compounds

Fedor Zhurkin

One of the actual goals in the field of macrocyclic research is to provide accessible chemically robust compounds with absorption in the NIR spectral region. This requirement can be fulfilled in the case of tetrapyrrolic derivatives such as porphyrins, pht ...

Bentham Science Publ Ltd2015

Variational minimization of orbital-density-dependent functionals

Nicola Marzari, Giovanni Borghi

Orbital-density-dependent functionals, such as the Perdew-Zunger or the Koopmans-compliant functionals, are used to remove unphysical self-interaction energies and to restoremissing piece-wise linearity in approximate formulations of density-functional the ...

Amer Physical Soc2015