Publications related to Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

Carbon Nanotubes

This thesis studies carbon nanotubes using state-of-the-art computational methods. Using large-scale quantum-mechanical calculations, based on density-functional-theory, we investigate several important aspects of the physics and chemistry of single-walled ...

EPFL2014

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Wanda Andreoni, Fabio Pietrucci

Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...

Amer Chemical Soc2012

Linear-scaling DFT+U with full local orbital optimization

We present an approach to the DFT+U method (density functional theory + Hubbard model) within which the computational effort for calculation of ground-state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model ...

2012

Computing exact Fourier series coefficients of IC rectilinear polygons from low-resolution fast Fourier coefficients

Paul Hurley, Robin Scheibler

We present a novel, accurate and fast algorithm to obtain Fourier series coecients from an IC layer whose description consists of rectilinear polygons on a plane, and how to implement it using o-the-shelf hardware components. Based on properties of Fourier ...

2012

Zero-crossing approach to high-resolution reconstruction in frequency-domain optical-coherence tomography

Theo Lasser, Marcel Leutenegger, Arno Pino Bouwens, Chandra Sekhar Seelamantula

We address the problem of high-resolution reconstruction in frequency-domain optical-coherence tomography (FDOCT). The traditional method employed uses the inverse discrete Fourier transform, which is limited in resolution due to the Heisenberg uncertainty ...

2012

Subpixel translation of MEMS measured by discrete Fourier transform analysis of CCD images

Martinus Gijs, Christophe Yamahata, Marc Stranczl

We present a straightforward method for measuring in-plane linear displacements of microelectromechanical systems (MEMS) with a subnanometer resolution. The technique is based on Fourier transform analysis of a video recorded with a Charge-Coupled Device ( ...

2011

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Nicola Marzari, Yihan Wu, Oliviero Andreussi

We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs) formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and N,N-propylmethylpyrrolidinium (P13), and three common anions, PF6, BF4, and b ...

2011

Subnanometer translation of microelectromechanical systems measured by discrete Fourier analysis of CCD images

Martinus Gijs, Christophe Yamahata

In-plane linear displacements of microelectromechanical systems are measured with subnanometer accuracy by observing periodic micropatterns with a CCD camera attached to an optical microscope. The translation of the microstructure is retrieved from the vid ...

Institute of Electrical and Electronics Engineers2010

Accurate DFT descriptions for weak interactions of molecules containing sulfur

Ursula Röthlisberger, Jeremy Samuel Arey, I-Chun Lin

Dispersion corrected atom centered potentials (DCACPs) have been shown to significantly improve the density functional theory (DFT) description of weak interactions. In this work, we have calibrated a DCACP for sulfur in combination with the widely used Ge ...

2009

Nitrous Oxide Decomposition on the Binuclear $\left$ Center in Fe-ZSM-5 Zeolite

The reaction mechanism for nitrous oxide (

{N}_{2}O

) direct decomposition into molecular nitrogen and oxygen was studied on binuclear iron sites in Fe-ZSM-5 zeolite using the density functional theory (DFT). Starting from the hydroxylated bi-iron complex ...

2008

Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses

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Carbon Nanotubes

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Linear-scaling DFT+U with full local orbital optimization

Computing exact Fourier series coefficients of IC rectilinear polygons from low-resolution fast Fourier coefficients

Zero-crossing approach to high-resolution reconstruction in frequency-domain optical-coherence tomography

Subpixel translation of MEMS measured by discrete Fourier transform analysis of CCD images

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Subnanometer translation of microelectromechanical systems measured by discrete Fourier analysis of CCD images

Accurate DFT descriptions for weak interactions of molecules containing sulfur

Nitrous Oxide Decomposition on the Binuclear $\left$ Center in Fe-ZSM-5 Zeolite

Subpixel translation of MEMS measured by discrete Fourier transform analysis of CCD images

Carbon Nanotubes

Nitrous Oxide Decomposition on the Binuclear $\left$ Center in Fe-ZSM-5 Zeolite

Subnanometer translation of microelectromechanical systems measured by discrete Fourier analysis of CCD images

Zero-crossing approach to high-resolution reconstruction in frequency-domain optical-coherence tomography

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Linear-scaling DFT+U with full local orbital optimization

Computing exact Fourier series coefficients of IC rectilinear polygons from low-resolution fast Fourier coefficients

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Accurate DFT descriptions for weak interactions of molecules containing sulfur