Publications related to Path Integral Methods in Atomistic Modelling

Sampling and Reconstruction of Shapes with Algebraic Boundaries

Martin Vetterli, Arash Amini, Mitra Fatemi

We present a sampling theory for a class of binary images with finite rate of innovation (FRI). Every image in our model is the restriction of

\mathds{1}_{\{p\leq0\}}

to the image plane, where

\mathds{1}

denotes the indicator function and

p

is some r ...

2016

Influence of loading history on mechanical properties of biomaterials

Tom Charles Maurice Walet

It is known that the mechanical response to load or displacement of a biological tissue can highly vary from one cycle to the next. Therefore, in order to establish a reference state for repeating data measurements, tissues are subjected to a preliminary s ...

2016

Random sampling of bandlimited signals on graphs

Pierre Vandergheynst, Rémi Gribonval, Gilles Puy, Nicolas Tremblay

We study the problem of sampling

k

-bandlimited signals on graphs. We propose two sampling strategies that consist in selecting a small subset of nodes at random. The first strategy is non-adaptive, \ie, independent of the graph structure, and its perform ...

2015

Sampling-Based Nuclear Data Uncertainty Quantification for Continuous Energy Monte Carlo Codes

Ting Zhu

The goal of the present PhD research is to establish a methodology of nuclear data uncertainty quantification (NDUQ) for MCNPX, the continuous-energy Monte-Carlo (M-C) code. The high fidelity (continuous-energy treatment and flexible geometry modelling) of ...

EPFL2015

Generalized Poisson Summation Formula for Tempered Distributions

Michaël Unser, Quy Ha Nguyen

The Poisson summation formula (PSF), which relates the sampling of an analog signal with the periodization of its Fourier transform, plays a key role in the classical sampling theory. In its current forms, the formula is only applicable to a limited class ...

IEEE2015

MATHICSE Technical Report : Discrete least-squares approximations over optimized downward closed polynomial spaces in arbitrary dimension

Fabio Nobile, Giovanni Migliorati

We analyze the accuracy of the discrete least-squares approximation of a function u in multivariate polynomial spaces

P_\Lambda := span\{y \mapsto y^\nu | \nu \in \Lambda\}

with

\Lambda\subset N_0^d

over the domain

\Gamma := [-1,1]^d

, based on the sa ...

MATHICSE2015

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

Changru Ma

We present QMMMW, a new program aimed at performing Quantum Mechanics/Molecular Mechanics (QM/MM) molecular dynamics. The package operates as a wrapper that patches PWscf code included in the QUANTUM ESPRESSO distribution and LAMMPS Molecular Dynamics Simu ...

Elsevier Science Bv2015

An overview of robust compressive sensing of sparse signals in impulsive noise

Alonso Ramirez Manzanares, Rafael Eduardo Carrillo Rangel

While compressive sensing (CS) has traditionally relied on L2 as an error norm, a broad spectrum of applications has emerged where robust estimators are required. Among those, applications where the sampling process is performed in the presence of impulsiv ...

2015

Big walkers over non-walking drivers: a walking-related metric for evaluating the success of transportation and public health policies

Vincent Kaufmann, Emmanuel Pierre Jean Ravalet, Derek Pierre Christie

From the point of view of public health and the environment, it can be argued that people who spontaneously walk great distances display a desirable behaviour, whereas those who drive a car without any walking in public space do not. A suggested metric can ...

2015

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

Ivano Tavernelli

CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by ...

Amer Chemical Soc2015

Path Integral Methods in Atomistic Modelling

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Sampling and Reconstruction of Shapes with Algebraic Boundaries

Influence of loading history on mechanical properties of biomaterials

Random sampling of bandlimited signals on graphs

Sampling-Based Nuclear Data Uncertainty Quantification for Continuous Energy Monte Carlo Codes

Generalized Poisson Summation Formula for Tempered Distributions

MATHICSE Technical Report : Discrete least-squares approximations over optimized downward closed polynomial spaces in arbitrary dimension

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

An overview of robust compressive sensing of sparse signals in impulsive noise

Big walkers over non-walking drivers: a walking-related metric for evaluating the success of transportation and public health policies

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments

QMMMW: A wrapper for QM/MM simulations with QUANTUM ESPRESSO and LAMMPS

Sampling-Based Nuclear Data Uncertainty Quantification for Continuous Energy Monte Carlo Codes

Influence of loading history on mechanical properties of biomaterials

Sampling and Reconstruction of Shapes with Algebraic Boundaries

Generalized Poisson Summation Formula for Tempered Distributions

MATHICSE Technical Report : Discrete least-squares approximations over optimized downward closed polynomial spaces in arbitrary dimension

Random sampling of bandlimited signals on graphs

Big walkers over non-walking drivers: a walking-related metric for evaluating the success of transportation and public health policies

An overview of robust compressive sensing of sparse signals in impulsive noise

Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments