Concept

Fermé (topologie)

Publications associées (33)

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Washington2023

Phase separation of self-propelled disks with ferromagnetic and nematic alignment

Ignacio Pagonabarraga Mora, Elena Sesé Sansa

We present a comprehensive study of a model system of repulsive self-propelled disks in two dimensions with ferromagnetic and nematic velocity alignment interactions. We characterize the phase behavior of the system as a function of the alignment and self- ...

AMER PHYSICAL SOC2021

Convergences of Regularized Algorithms and Stochastic Gradient Methods with Random Projections

Volkan Cevher, Junhong Lin

We study the least-squares regression problem over a Hilbert space, covering nonparametric regression over a reproducing kernel Hilbert space as a special case. We rst investigate regularized algorithms adapted to a projection operator on a closed subspace ...

2020

Finding Second-Order Stationary Points in Constrained Minimization: A Feasible Direction Approach

Shaul Nadav Hallak

This paper introduces a method for computing points satisfying the second-order necessary optimality conditions for nonconvex minimization problems subject to a closed and convex constraint set. The method comprises two independent steps corresponding to t ...

SPRINGER/PLENUM PUBLISHERS2020

Sparse and Parametric Modeling with Applications to Acoustics and Audio

Helena Peic Tukuljac

Recent advances in signal processing, machine learning and deep learning with sparse intrinsic structure of data have paved the path for solving inverse problems in acoustics and audio. The main task of this thesis was to bridge the gap between the powerfu ...

EPFL2020

A gyrokinetic model for the plasma periphery of tokamak devices

Paolo Ricci, Paolo De Los Rios, Rogério Manuel Cabete De Jesus Jorge, Baptiste Jimmy Frei

A gyrokinetic model is presented that can properly describe large and small amplitude electromagnetic fluctuations occurring on scale lengths ranging from the electron Larmor radius to the equilibrium perpendicular pressure gradient scale length, and the a ...

2020

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The calculation of electron correlation is vital for the description of atomistic phenomena in physics, chemistry, and biology. However, accurate wavefunction-based methods exhibit steep scaling and often sluggish convergence with respect to the basis set ...

AMER CHEMICAL SOC2020

Characterization of local morphology and availability of triple-phase boundaries in solid oxide cell electrodes

Jan Van Herle, Marco Cantoni, Arata Nakajo, Pierre Burdet, Giorgio Rinaldi

The performance of solid oxide cells is known to be dependent upon the density of three phase boundaries (TPB), but the potential for improving their effective electrocatalytic activity by morphological adjustments is imprecisely known. A spilling algorith ...

2019

Modular Sensor Fusion for Semantic Segmentation

Roland Siegwart

Sensor fusion is a fundamental process in robotic systems as it extends the perceptual range and increases robustness in real-world operations. Current multi-sensor deep learning based semantic segmentation approaches do not provide robustness to under-per ...

2019

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Ursula Röthlisberger, Martin Peter Bircher, Pablo Lopez Tarifa

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. ...

2019

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