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Imaging Negative Charge around Single Vanadium Dopant Atoms in Monolayer Tungsten Diselenide Using 4D Scanning Transmission Electron Microscopy
Djordje Dosenovic
,
Samuel Dechamps
,
Kshipra Sharma
,
Jean-Luc Rouviere
,
Yiran Lu
et al.
Article dans une revue
hal-04688082v1
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Exploratory data science on supercomputers for quantum mechanical calculations
William Dawson
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Louis Beal
,
Laura Ratcliff
,
Martina Stella
,
Takahito Nakajima
et al.
Article dans une revue
hal-04738731v1
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Roadmap on methods and software for electronic structure based simulations in chemistry and materials
Volker Blum
,
Ryoji Asahi
,
Jochen Autschbach
,
Christoph Bannwarth
,
Gustav Bihlmayer
et al.
Article dans une revue
hal-04738742v1
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Mapping domain junctions using 4D-STEM: toward controlled properties of epitaxially grown transition metal dichalcogenide monolayers
Djordje Dosenovic
,
Samuel Dechamps
,
Celine Vergnaud
,
Sergej Pasko
,
Simonas Krotkus
et al.
Article dans une revue
hal-04291553v1
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Protein - ligand interactions from a quantum fragmentation perspective : the case of the SARS-CoV-2 main protease interacting with α−ketoamide inhibitors
Luigi Genovese
,
William Dawson
,
Takahito Nakajima
,
Viviana Cristiglio
,
Valérie Vallet
et al.
Article dans une revue
hal-02933298v1
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Efficient extraction of resonant states in systems with defects
Ivan Duchemin
,
Luigi Genovese
,
Eloïse Letournel
,
Antoine Levitt
,
Simon Ruget
Article dans une revue
hal-03611185v2
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Experimental–theoretical study of laccase as a detoxifier of aflatoxins
Marco Zaccaria
,
William Dawson
,
Darius Russel Kish
,
Massimo Reverberi
,
Maria Carmela Bonaccorsi Di Patti
et al.
Article dans une revue
hal-04199722v1
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Pseudo-fragment approach for extended systems derived from linear-scaling DFT
Laura Ratcliff
,
Luigi Genovese
Article dans une revue
hal-02138955v1
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Locality and computational reliability of linear response calculations for molecular systems
Marco d'Alessandro
,
Luigi Genovese
Article dans une revue
hal-02138937v1
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Linear scaling DFT calculations for large tungsten systems using an optimized local basis
Stephan Mohr
,
Marc Eixarch
,
Maximilian Amsler
,
Mervi Mantsinen
,
Luigi Genovese
Article dans une revue
hal-02139051v1
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BOAST: A metaprogramming framework to produce portable and efficient computing kernels for HPC applications
Brice Videau
,
Kevin Pouget
,
Luigi Genovese
,
Thierry Deutsch
,
Dimitri Komatitsch
et al.
Article dans une revue
hal-01620778v1
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Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers
Laura Ratcliff
,
A Degomme
,
A Flores-Livas
,
Stefan Goedecker
,
Luigi Genovese
Article dans une revue
hal-02141904v1
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Towards simulation at picometer-scale resolution: Revisiting inversion domain boundaries in GaN
Frédéric Lançon
,
Luigi Genovese
,
J. Eymery
Article dans une revue
hal-01986656v1
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Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C 60
Deb Sankar De
,
Santanu Saha
,
Luigi Genovese
,
Stefan Goedecker
Article dans une revue
hal-02141912v1
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Metastable exohedrally decorated Borospherene B40
Santanu Saha
,
Luigi Genovese
,
Stefan Goedecker
Article dans une revue
hal-02143334v1
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Soft-Sphere Continuum Solvation in Electronic-Structure Calculations
Giuseppe Fisicaro
,
Luigi Genovese
,
Giuseppe Andreussi
,
Sagarmoy Mandal
,
Nisanth Nair
et al.
Article dans une revue
hal-02139053v1
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Complexity reduction in large quantum systems: fragment identification and population analysis via a local optimized minimal basis
Stephan Mohr
,
Michel Masella
,
Laura Ratcliff
,
Luigi Genovese
Article dans une revue
hal-02139068v1
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Surface reconstruction of fluorites in vacuum and aqueous environment
Giuseppe Fisicaro
,
Michael Sicher
,
Maximilian Amsler
,
Santanu Saha
,
Luigi Genovese
et al.
Article dans une revue
hal-02143329v1
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Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
Stephan Mohr
,
William Dawson
,
Michael Wagner
,
Damien Caliste
,
Takahito Nakajima
et al.
Article dans une revue
hal-02143323v1
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A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
Giuseppe Fisicaro
,
Luigi Genovese
,
Oliviero Andreussi
,
Nicola Marzari
,
Stefan Goedecker
Article dans une revue
cea-01849435v1
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Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere
,
Gustav Bihlmayer
,
Torbjoern Bjoerkman
,
Peter Blaha
,
Stefan Bluegel
et al.
Article dans une revue
cea-01849842v1
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Challenges in large scale quantum mechanical calculations
Laura Ratcliff
,
Stephan Mohr
,
Georg Huhs
,
Thierry Deutsch
,
Michel Masella
et al.
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2016, 7 (1), pp.e1290. ⟨10.1002/wcms.1290⟩
Article dans une revue
hal-02072588v1
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A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set
T. Rangel
,
Damien Caliste
,
Luigi Genovese
,
Marc Torrent
Article dans une revue
cea-01851575v1
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Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene
Jing Li
,
Henrique Pereira Coutada Miranda
,
Yann-Michel Niquet
,
Luigi Genovese
,
Ivan Duchemin
et al.
Article dans une revue
hal-01615207v1
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Fragment approach to constrained density functional theory calculations using Daubechies wavelets
Laura E. Ratcliff
,
Luigi Genovese
,
Stephan Mohr
,
Thierry Deutsch
Article dans une revue
hal-01616555v1
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Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations
Luigi Genovese
,
Thierry Deutsch
Article dans une revue
hal-01593310v1
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Accurate and efficient linear scaling DFT calculations with universal applicability
Stephan Mohr
,
Laura E. Ratcliff
,
Luigi Genovese
,
Damien Caliste
,
Paul Boulanger
et al.
Article dans une revue
hal-01616550v1
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Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods
Laura E. Ratcliff
,
Luca Grisanti
,
Luigi Genovese
,
Thierry Deutsch
,
Tobias Neumann
et al.
Article dans une revue
hal-01616553v1
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A highly selective non-radical diazo coupling provides low cost semi-conducting carbon nanotubes
Léa Darchy
,
Nassim Hanifi
,
Fabien Vialla
,
Christophe Voisin
,
Pierre-Alain Bayle
et al.
Article dans une revue
hal-00929676v1
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Corrigendum to “Wavelet-based linear-response time-dependent density-functional theory: Excited-states modeling of fluorescent compounds with UV–vis spectra calculations” [Chem. Phys. 402 (2012) 29]
Bhaarathi Natarajan
,
Luigi Genovese
,
Thierry Deutsch
,
Mark E. Casida
Article dans une revue
istex
hal-01650976v1
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Daubechies Wavelets for Linear Scaling Density Functional Theory
Stephan Mohr
,
Laura E. Ratcliff
,
Paul Boulanger
,
Luigi Genovese
,
Damien Caliste
et al.
Article dans une revue
hal-01334186v1
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Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation
S. Alireza Ghasemi
,
Thomas Lenosky
,
Maximilian Amsler
,
Ali Sadeghi
,
Luigi Genovese
et al.
Article dans une revue
hal-02137667v1
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Boron aggregation in the ground states of boron-carbon fullerenes
Stephan Mohr
,
Pascal Pochet
,
Maximilian Amsler
,
Bastian Schaefer
,
Ali Sadeghi
et al.
Article dans une revue
hal-02137672v1
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Accurate complex scaling of three dimensional numerical potentials
Alessandro Cerioni
,
Luigi Genovese
,
Ivan Duchemin
,
Thierry Deutsch
Article dans une revue
hal-02072694v1
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Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations
Alex Willand
,
Yaroslav Kvashnin
,
Luigi Genovese
,
Álvaro Vázquez-Mayagoitia
,
Arpan Krishna Deb
et al.
Article dans une revue
hal-02072703v1
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Revisiting the domain model for lithium intercalated graphite
Sridevi Krishnan
,
Gilles Brenet
,
Eduardo Machado-Charry
,
Damien Caliste
,
Luigi Genovese
et al.
Article dans une revue
hal-02072710v1
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Daubechies Wavelets for High Performance Electronice Structure Calculations: the BigDFT Project
Luigi Genovese
,
Brice Videau
,
Matthieu Ospici
,
Thierry Deutsch
,
Stefan Godecker
et al.
Article dans une revue
istex
hal-00788765v1
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Wavelets for electronic structure calculations
Thierry Deutsch
,
L. Genovese
Article dans une revue
hal-02194926v1
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Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).
Christophe Morell
,
Vanessa Labet
,
Paul W Ayers
,
Luigi Genovese
,
André Grand
et al.
Article dans une revue
hal-00877379v1
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Ab initio calculation of the binding energy of impurities in semiconductors : application to Si nanowires
Y.M. Niquet
,
L. Genovese
,
C. Delerue
,
T. Deutsch
Article dans une revue
hal-00549021v1
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Density Functional Theory Calculation on many-cores Hybrid CPU-GPU architectures
Luigi Genovese
,
Matthieu Ospici
,
Thierry Deutsch
,
Jean-François Mehaut
,
A. Neelov
et al.
Article dans une revue
hal-00788907v1
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Daubechies wavelets as a basis set for density functional pseudopotential calculations
Luigi Genovese
,
Alexey Neelov
,
Stefan Goedecker
,
Thierry Deutsch
,
Seyed Alireza Ghasemi
et al.
Article dans une revue
hal-02194904v1
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Efficient and accurate three-dimensional Poisson solver for surface problems
Luigi Genovese
,
Thierry Deutsch
,
Stefan Goedecker
Article dans une revue
hal-02194941v1
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Efficient solution of Poisson’s equation with free boundary conditions
Luigi Genovese
,
Thierry Deutsch
,
Alexey Neelov
,
Stefan Goedecker
,
Gregory Beylkin
Article dans une revue
hal-02194945v1
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