Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures
Luigi Genovese
,
Brice Videau
,
Damien Caliste
,
Jean-François Méhaut
,
Stefan Goedecker
,
et al.
Ross Walker. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics , Wiley-Blackwell, 2016, 1118661788
Chapitre d'ouvrage
hal-01239245v1
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Optimizing 3D Convolutions for Wavelet Transforms on CPUs with SSE Units and GPUs
Brice Videau
,
Vania Marangozova-Martin
,
Luigi Genovese
,
Thierry Deutsch
Proceedings of the 19th Euro-Par International Conference , 2013, Aachen, Germany
Communication dans un congrès
hal-00953118v1
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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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SGPU 2: a runtime system for using of large applications on clusters of hybrid nodes
Matthieu Ospici
,
Dimitri Komatitsch
,
Jean-François Mehaut
,
Thierry Deutsch
Second Workshop on Hybrid Multi-core Computing, held in conjunction with HiPC 2011 , 2011, Bangalore, India. pp.1-8
Communication dans un congrès
hal-00788789v1
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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 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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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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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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Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
Thierry Deutsch
,
Stefan Goedecker
Article dans une revue
hal-02194922v1
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Wavelet-based Density Functional Theory Calculation on Massive Parallel Hybrid Architectures
Luigi Genovese
,
Matthieu Ospici
,
Brice Videau
,
Thierry Deutsch
,
Jean-François Mehaut
Hwu, Wen-Wei W. GPU Computing Gems , Morgan Kaufmann, 2011, 9780123849885
Chapitre d'ouvrage
hal-00788804v1
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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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Assessment of noncollinear spin-flip Tamm–Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane
Miquel Huix-Rotllant
,
Bhaarathi Natarajan
,
Andrei Ipatov
,
C. Muhavini Wawire
,
Thierry Deutsch
,
et al.
Article dans une revue
istex
hal-01657927v1
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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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Optimizing 3D Convolutions for Wavelet Transforms on CPUs with SSE Units and GPUs
Brice Videau
,
Vania Marangozova-Martin
,
Luigi Genovese
,
Thierry Deutsch
[Research Report] RR-LIG-032, 2013
Rapport
hal-00953056v1
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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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Many-body Green's function study of coumarins for dye-sensitized solar cells
Carina Faber
,
Ivan Duchemin
,
Thierry Deutsch
,
Xavier Blase
Article dans une revue
hal-00835051v1
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Exploitation et partage de GPU dans des grappes de calcul hybride
Matthieu Ospici
,
Luigi Genovese
,
Thierry Deutsch
Rencontres Francophones du Parallélisme (RenPar) , 2009, Toulouse, France
Communication dans un congrès
hal-00788933v1
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Organizing Software Growth and Distributed Development: The Case of Abinit
Yann Pouillon
,
Jean-Michel Beuken
,
Thierry Deutsch
,
Marc Torrent
,
Xavier Gonze
Article dans une revue
hal-02072715v1
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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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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
hal-01650976v1
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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
hal-00788765v1
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Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory
Carina Faber
,
Ivan Duchemin
,
Thierry Deutsch
,
Claudio Attaccalite
,
Valerio Olevano
,
et al.
Article dans une revue
hal-00730389v1
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Instrumental Data Management and Scientific Workflow Execution: the CEA case study
Francieli Zanon Boito
,
Jean-François Méhaut
,
Thierry Deutsch
,
Brice Videau
,
Frédéric Desprez
IPDPSW 2019 - International Parallel and Distributed Processing Symposium Workshops , May 2019, Rio de Janeiro, Brazil. pp.850-857,
⟨10.1109/IPDPSW.2019.00139⟩
Communication dans un congrès
hal-02076963v1
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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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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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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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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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Wavelets for electronic structure calculations
Thierry Deutsch
,
L. Genovese
Article dans une revue
hal-02194926v1
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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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Oxygen in silicon: Switch in the diffusion-mediated mechanism
Dilyara Timerkaeva
,
Damien Caliste
,
Thierry Deutsch
,
Pascal Pochet
Article dans une revue
hal-02072623v1
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