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Concept

Orthogonal basis

Related publications (29)

SPEEDING UP KRYLOV SUBSPACE METHODS FOR COMPUTING f(A)b VIA RANDOMIZATION

Daniel Kressner, Alice Cortinovis

This work is concerned with the computation of the action of a matrix function f(A), such as the matrix exponential or the matrix square root, on a vector b. For a general matrix A, this can be done by computing the compression of A onto a suitable Krylov ...

Siam Publications2024

Randomized flexible GMRES with deflated restarting

Laura Grigori

For a high-dimensional problem, a randomized Gram-Schmidt (RGS) algorithm is beneficial in terms of both computational cost and numerical stability. We apply this dimension reduction technique by random sketching to Krylov subspace methods, e.g., to the ge ...

Springer2024

Spectral representation of EEG data using learned graphs with application to motor imagery decoding

Dimitri Nestor Alice Van De Ville, Hamid Behjat, Maliheh Miri

Electroencephalography (EEG) data entail a complex spatiotemporal structure that reflects ongoing organi-zation of brain activity. Characterization of the spatial patterns is an indispensable step in numerous EEG processing pipelines. We present a novel me ...

Elsevier Sci Ltd2023

Dynamical Low-Rank Approximation for Stochastic Differential Equations

Fabio Nobile, Yoshihito Kazashi, Fabio Zoccolan

In this paper, we set the mathematical foundations of the Dynamical Low-Rank Approximation (DLRA) method for stochastic differential equations (SDEs). DLRA aims at approximating the solution as a linear combination of a small number of basis vectors with r ...

American Mathematical Society (AMS)2025

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

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

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 ...

Amer Chemical Soc2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Harmonic decomposition of the trace of 1D transfer matrices in layered media

Antonio Joaquin Garcia Suarez

The Transfer Matrix formalism is ubiquitous when it comes to study wave propagation in various stratified media, applications ranging from Seismology to Quantum Mechanics. A relation between variables at two points in two different layers can be establishe ...

2022

A smooth basis for atomistic machine learning

Michele Ceriotti, Filippo Bigi, Kevin Kazuki Huguenin-Dumittan

Machine learning frameworks based on correlations of interatomic positions begin with a discretized description of the density of other atoms in the neighborhood of each atom in the system. Symmetry considerations support the use of spherical harmonics to ...

AIP Publishing2022

High-order geometric integrators for nonadiabatic molecular quantum dynamics and their applications to explore conical intersections

Seonghoon Choi

Accurate simulations of molecular quantum dynamics are crucial for understanding numerous natural processes and experimental results. Yet, such high-accuracy simulations are challenging even for relatively simple systems where the Born-Oppenheimer approxim ...

EPFL2022

Optimal radial basis for density-based atomic representations

Michele Ceriotti, Félix Benedito Clément Musil, Jigyasa Nigam, Sergey Pozdnyakov, Alexander Jan Goscinski

The input of almost every machine learning algorithm targeting the properties of matter at the atomic scale involves a transformation of the list of Cartesian atomic coordinates into a more symmetric representation. Many of the most popular representations ...

2021

On compact representations of Voronoi cells of lattices

Matthias Schymura, Christoph Hunkenschröder

In a seminal work, Micciancio and Voulgaris (SIAM J Comput 42(3):1364-1391, 2013) described a deterministic single-exponential time algorithm for the closest vector problem (CVP) on lattices. It is based on the computation of the Voronoi cell of the given ...

SPRINGER HEIDELBERG2020

New Results in Integer and Lattice Programming

Christoph Hunkenschröder

An integer program (IP) is a problem of the form

\min \{f(x) : \, Ax = b, \ l \leq x \leq u, \ x \in \Z^n\}

, where

A \in \Z^{m \times n}

b \in \Z^m

l,u \in \Z^n

, and

f: \Z^n \rightarrow \Z

is a separable convex objective function. The problem o ...

EPFL2020

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

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

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

A new analysis approach for T-2 relaxometry myelin water quantification: Orthogonal Matching Pursuit

Guillaume Jean Op 't Veld

Purpose: In vivo myelin quantification can provide valuable noninvasive information on neuronal maturation and development, as well as insights into neurological disorders. Multiexponential analysis of multiecho T-2 relaxation is a powerful and widely appl ...

Wiley2019

Heterobimetallic Ru(mu-dppm)Fe and homobimetallic Ru(mu-dppm)Ru complexes as potential anti-cancer agents

Paul Joseph Dyson, Lucinda Kate Batchelor

Two heterobimetallic mu-dppm bridged Fe,Ru complexes, [(eta(6)-Arene)RuCl2(mu-dppm)Fe(CO)I(eta(5)-C5H5)] (Ar - C6H6 (1) and p-cymene (2), dppm-1,1-bis(diphenylphosphino)methane) were obtained in a facile reaction between [Fe(eta(5)-C5H5)I(CO)(kappa(1)-dppm ...

2019

On compact representations of Voronoi cells of lattices

Matthias Schymura, Christoph Hunkenschröder

In a seminal work, Micciancio & Voulgaris (2010) described a deterministic single-exponential time algorithm for the Closest Vector Problem (CVP) on lattices. It is based on the computation of the Voronoi cell of the given lattice and thus may need exponen ...

SPRINGER INTERNATIONAL PUBLISHING AG2018

Structure preserving model reduction of parametric Hamiltonian systems

Jan Sickmann Hesthaven, Babak Maboudi Afkham

While reduced-order models (ROMs) are popular for approximately solving large systems of differential equations, the stability of reduced models over long-time integration remains an open question. We present a greedy approach for ROM generation of paramet ...

2017

LRSAM1-mediated ubiquitylation is disrupted in axonal Charcot-Marie-Tooth disease 2P

Vincenzo Sorrentino

Charcot-Marie-Tooth (CMT) disease type 2 is a genetically heterogeneous group of inherited neuropathies characterized by motor and sensory deficits as a result of peripheral axonal degeneration. We recently reported a frameshift (FS) mutation in the Really ...

Oxford University Press2017

Polynomial models in finance

Damien Edouard Ackerer

This thesis presents new flexible dynamic stochastic models for the evolution of market prices and new methods for the valuation of derivatives. These models and methods build on the recently characterized class of polynomial jump-diffusion processes for w ...

EPFL2017

Quantum Chemical Investigation of the Transition States and Intermediates for the Reaction of the Nitrosonium Ion with the Pentaammineazidocobalt(III) Ion

François Rotzinger

The water exchange reaction on Co(NH3)(5)OH23+ was investigated with various density functionals and basis sets. A Gibbs activation energy (Delta G(double dagger)) agreeing with experiment was obtained with the long-range-corrected functionals omega B97X-D ...

American Chemical Society2016