Publications related to Ground state properties of large atoms and quantum dots

Reactivity and energy level of a localized hole in liquid water

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

ROYAL SOC CHEMISTRY2018

Structure-Preserving Reduced Basis Methods for Hamiltonian Systems with a Nonlinear Poisson Structure

Jan Sickmann Hesthaven, Cecilia Pagliantini

We develop structure-preserving reduced basis methods for a large class of problems by resorting to their semi-discrete formulation as Hamiltonian dynamical systems. In this perspective, the phase space is naturally endowed with a Poisson manifold structur ...

2018

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements

Michele Ceriotti, Félix Benedito Clément Musil, Michael John Willatt

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes it possible to im ...

2018

Structure-Preserving Reduced Basis Methods for Hamiltonian Systems with a State-dependent Poisson Structure

Jan Sickmann Hesthaven, Cecilia Pagliantini

We develop structure-preserving reduced basis methods for a large class of nondissipative problems by resorting to their formulation as Hamiltonian dynamical systems. With this perspective, the phase space is naturally endowed with a Poisson manifold struc ...

2018

Dynamical Low Rank approximation of PDEs with random parameters

Eleonora Musharbash

In this work, we focus on the Dynamical Low Rank (DLR) approximation of PDEs equations with random parameters. This can be interpreted as a reduced basis method, where the approximate solution is expanded in separable form over a set of few deterministic b ...

EPFL2017

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

Fabio Nobile, Eleonora Musharbash

In this paper we propose a dynamical low-rank strategy for the approximation of second order wave equations with random parameters. The governing equation is rewritten in Hamiltonian form and the approximate solution is expanded over a set of

2S

dynamica ...

2017

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

Fabio Nobile, Eleonora Musharbash, Eva Vidlicková

In this paper we propose a dynamical low-rank strategy for the approximation of second order wave equations with random parameters. The governing equation is rewritten in Hamiltonian form and the approximate solution is expanded over a set of 2S dynamical ...

MATHICSE2017

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

Amer Chemical Soc2017

Structure-Preserving Model-Reduction of Dissipative Hamiltonian Systems

Jan Sickmann Hesthaven, Babak Maboudi Afkham

Reduced basis methods are popular for approximately solving large and complex systems of dierential equations. However, conventional reduced basis methods do not generally preserve conservation laws and symmetries of the full order model. Here, we present ...

2017

Hyperkahler Floer Theory As Infinite Dimensional Hamiltonian System

We reformulate the equation characterizing the critical points of the hypersymplectic action functional as solutions of a Hamiltonian system on the iterated loop space. The intent is to gain more insight into dynamics of hyperkahler Floer theory. ...

American Mathematical Society2015

Ground state properties of large atoms and quantum dots

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Reactivity and energy level of a localized hole in liquid water

Structure-Preserving Reduced Basis Methods for Hamiltonian Systems with a Nonlinear Poisson Structure

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements

Structure-Preserving Reduced Basis Methods for Hamiltonian Systems with a State-dependent Poisson Structure

Dynamical Low Rank approximation of PDEs with random parameters

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

Electronic Levels of Excess Electrons in Liquid Water

Structure-Preserving Model-Reduction of Dissipative Hamiltonian Systems

Hyperkahler Floer Theory As Infinite Dimensional Hamiltonian System

Dynamical Low Rank approximation of PDEs with random parameters

Electronic Levels of Excess Electrons in Liquid Water

Hyperkahler Floer Theory As Infinite Dimensional Hamiltonian System

Structure-Preserving Model-Reduction of Dissipative Hamiltonian Systems

Reactivity and energy level of a localized hole in liquid water

Structure-Preserving Reduced Basis Methods for Hamiltonian Systems with a State-dependent Poisson Structure

Symplectic Dynamical Low Rank approximation of wave equations with random parameters

MATHICSE Technical Report : Symplectic dynamical low rank approximation of wave equations with random parameters

Structure-Preserving Reduced Basis Methods for Hamiltonian Systems with a Nonlinear Poisson Structure

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements