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Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Iurii Timrov, Luca Binci, Matteo Cococcioni, Francesco Aquilante

We present a derivation of the exact expression for Pulay forces in density-functional theory calculations augmented with extended Hubbard functionals and arising from the use of orthogonalized atomic orbitals as projectors for the Hubbard manifold. The de ...

AMER PHYSICAL SOC2020

Electrochemical Stability of the Reconstructed Fe3O4(001) Surface

Klaus Kern

Establishing the atomic-scale structure of metal-oxide surfaces during electrochemical reactions is a key step to modeling this important class of electrocatalysts. Here, we demonstrate that the characteristic (root 2x root 2)R45 degrees surface reconstruc ...

Wiley-VCH Verlag GmbH2020

Melting SNOW-V: improved lightweight architectures

Subhadeep Banik, Muhammed Fatih Balli, Andrea Felice Caforio

SNOW-V is a stream cipher proposed by Ekdahl et al. at IACR ToSC 2019(3) with an objective to be deployed as the encryption primitive in 5G systems. The stream cipher offers 256-bit security and is ready for deployment in the post-quantum era, in which as ...

2022

Heart Rate Variability Triangular Index as a Predictor of Cardiovascular Mortality in Patients With Atrial Fibrillation

Jean-Marc Vesin, Vincent Schlageter

Background Impaired heart rate variability (HRV) is associated with increased mortality in sinus rhythm. However, HRV has not been systematically assessed in patients with atrial fibrillation (AF). We hypothesized that parameters of HRV may be predictive o ...

2020

Interpolatory Rational Model Order Reduction of Parametric Problems Lacking Uniform Inf-Sup Stability

Davide Pradovera

We present a technique for the approximation of a class of Hilbert space--valued maps which arise within the framework of model order reduction (MOR) for parametric partial differential equations, whose solution map has a meromorphic structure. Our MOR str ...

2020

Six Shades of AES

Subhadeep Banik, Muhammed Fatih Balli

Recently there have been various attempts to construct light weight implementations of the AES-128 encryption and combined encryption/ decryption circuits. However no known lightweight circuit exists forAES-192 and AES-256, the variants of AES that use lon ...

2019

A Truthful, Privacy-Preserving, Approximately Efficient Combinatorial Auction For Single-minded Bidders

Boi Faltings, Sujit Prakash Gujar, Sankarshan Damle

Combinatorial auctions are widely used to sell resources/items. The challenges in such auctions are multi-fold. We need to ensure that bidders, the strategic agents, bid their valuations truthfully to the auction mechanism. Besides, the agents may desire p ...

ASSOC COMPUTING MACHINERY2019

Membrane water for probing neuronal membrane potentials and ionic fluxes at the single cell level

Pierre Magistretti, Sylvie Roke, Orly Bagunu Tarun, Pascal Jourdain, Marie Eve Pascale Didier

Neurons communicate through electrochemical signaling within a complex network. These signals are composed of changes in membrane potentials and are traditionally measured with the aid of (toxic) fluorescent labels or invasive electrical probes. Here, we d ...

Nature Publishing Group2018

Nonlinear microscopy for temporally and spatially resolved label-free imaging of living cells

Marie Eve Pascale Didier

The human brain consists of approximately a hundred billion of neurons that communicate through a unique series of biochemical and electrical processes. When neuronal networks are solicited, electrochemical processes happen involving millions of cells with ...

EPFL2018

On Short Sums Of Trace Functions

Philippe Michel, Chandra Sekhar Raju

We consider sums of oscillating functions on intervals in cyclic groups of size close to the square root of the size of the group. We first prove non-trivial estimates for intervals of length slightly larger than this square root (bridging the "Polya-Vinog ...

Annales Inst Fourier2017

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Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds

Nicola Marzari, Iurii Timrov, Luca Binci, Matteo Cococcioni, Francesco Aquilante

AMER PHYSICAL SOC2020