Luigi Genovese

61
Documents
Affiliations actuelles
  • Institut de Recherche Interdisciplinaire de Grenoble (IRIG)
  • Modélisation et Exploration des Matériaux (MEM)
Contact

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Publications

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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.

ACS Nano, 2024, 18 (34), pp.23354-23364. ⟨10.1021/acsnano.4c06561⟩

Article dans une revue hal-04688082v1

Exploratory data science on supercomputers for quantum mechanical calculations

William Dawson , Louis Beal , Laura Ratcliff , Martina Stella , Takahito Nakajima et al.

Electronic Structure, 2024, 6 (2), pp.027003. ⟨10.1088/2516-1075/ad4b80⟩

Article dans une revue hal-04738731v1

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.

Electronic Structure, 2024, ⟨10.1088/2516-1075/ad48ec⟩

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.

2D Materials, 2023, 10 (4), pp.045024. ⟨10.1088/2053-1583/acf3f9⟩

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.

The Journal of Chemical Physics, 2023, 158 (21), pp.214121. ⟨10.1063/5.0148064⟩

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

Journal of Computational Physics, 2023, 477, pp.111928. ⟨10.1016/j.jcp.2023.111928⟩

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.

Scientific Reports, 2023, 13 (1), pp.860. ⟨10.1038/s41598-023-27519-1⟩

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

Journal of Physics: Condensed Matter, 2019, 31 (28), pp.285901. ⟨10.1088/1361-648X/ab1664⟩

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

Physical Review Materials, 2019, 3 (2), ⟨10.1103/PhysRevMaterials.3.023805⟩

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

Nuclear Materials and Energy, 2018, 15, pp.64-70. ⟨10.1016/j.nme.2018.01.002⟩

Article dans une revue hal-02139051v1

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.

International Journal of High Performance Computing Applications, 2018, 32 (1), pp.28-44. ⟨10.1177/1094342017718068⟩

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

Journal of Physics: Condensed Matter, 2018, 30 (9), pp.095901. ⟨10.1088/1361-648X/aaa8c9⟩

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

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2018, 98 (16), pp.165306. ⟨10.1103/PhysRevB.98.165306⟩

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

Physical Review A : Atomic, molecular, and optical physics [1990-2015], 2018, 97 (6), ⟨10.1103/PhysRevA.97.063401⟩

Article dans une revue hal-02141912v1
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Metastable exohedrally decorated Borospherene B40

Santanu Saha , Luigi Genovese , Stefan Goedecker

Scientific Reports, 2017, 7 (1), ⟨10.1038/s41598-017-06877-7⟩

Article dans une revue hal-02143334v1

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Giuseppe Fisicaro , Luigi Genovese , Giuseppe Andreussi , Sagarmoy Mandal , Nisanth Nair et al.

Journal of Chemical Theory and Computation, 2017, 13 (8), pp.3829-3845. ⟨10.1021/acs.jctc.7b00375⟩

Article dans une revue hal-02139053v1

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

Journal of Chemical Theory and Computation, 2017, 13 (9), pp.4079-4088. ⟨10.1021/acs.jctc.7b00291⟩

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.

Physical Review Materials, 2017, 1 (3), ⟨10.1103/PhysRevMaterials.1.033609⟩

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.

Journal of Chemical Theory and Computation, 2017, 13 (10), pp.4684-4698. ⟨10.1021/acs.jctc.7b00348⟩

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

The Journal of Chemical Physics, 2016, 144, pp.014103. ⟨10.1063/1.4939125⟩

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.

Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩

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

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

Computer Physics Communications, 2016, 208, pp.1-8. ⟨10.1016/j.cpc.2016.06.012⟩

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.

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 92 (7), pp.075414. ⟨10.1103/PhysRevB.92.075414⟩

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

The Journal of Chemical Physics, 2015, 142 (23), pp.234105. ⟨10.1063/1.4922378⟩

Article dans une revue hal-01616555v1

Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations

Luigi Genovese , Thierry Deutsch

Physical Chemistry Chemical Physics, 2015, 17 (47), pp.31582-31591. ⟨10.1039/c5cp01236h⟩

Article dans une revue hal-01593310v1

Accurate and efficient linear scaling DFT calculations with universal applicability

Stephan Mohr , Laura E. Ratcliff , Luigi Genovese , Damien Caliste , Paul Boulanger et al.

Physical Chemistry Chemical Physics, 2015, 17 (47), pp.31360-31370. ⟨10.1039/c5cp00437c⟩

Article dans une revue hal-01616550v1

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.

Journal of Chemical Theory and Computation, 2015, 11 (5), pp.2077-2086. ⟨10.1021/acs.jctc.5b00057⟩

Article dans une revue hal-01616553v1

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.

Carbon, 2014, 66, pp.246. ⟨10.1016/j.carbon.2013.08.064⟩

Article dans une revue hal-00929676v1

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

Chemical Physics, 2014, 436-437, pp.63 - 64. ⟨10.1016/j.chemphys.2014.01.001⟩

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.

The Journal of Chemical Physics, 2014, 140 (20), pp.204110. ⟨10.1063/1.4871876⟩

Article dans une revue hal-01334186v1

Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation

S. Alireza Ghasemi , Thomas Lenosky , Maximilian Amsler , Ali Sadeghi , Luigi Genovese et al.

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 90 (5), ⟨10.1103/PhysRevB.90.054117⟩

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.

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 89 (4), ⟨10.1103/PhysRevB.89.041404⟩

Article dans une revue hal-02137672v1

Accurate complex scaling of three dimensional numerical potentials

Alessandro Cerioni , Luigi Genovese , Ivan Duchemin , Thierry Deutsch

The Journal of Chemical Physics, 2013, 138 (20), pp.204111. ⟨10.1063/1.4807495⟩

Article dans une revue hal-02072694v1

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.

The Journal of Chemical Physics, 2013, 138 (10), pp.104109. ⟨10.1063/1.4793260⟩

Article dans une revue hal-02072703v1

Revisiting the domain model for lithium intercalated graphite

Sridevi Krishnan , Gilles Brenet , Eduardo Machado-Charry , Damien Caliste , Luigi Genovese et al.

Applied Physics Letters, 2013, 103 (25), pp.251904. ⟨10.1063/1.4850877⟩

Article dans une revue hal-02072710v1

Daubechies Wavelets for High Performance Electronice Structure Calculations: the BigDFT Project

Luigi Genovese , Brice Videau , Matthieu Ospici , Thierry Deutsch , Stefan Godecker et al.

Comptes rendus hebdomadaires des séances de l'Académie des sciences, 2011, 339, pp.149-164. ⟨10.1016/j.crme.2010.12.003⟩

Article dans une revue istex hal-00788765v1

Wavelets for electronic structure calculations

Thierry Deutsch , L. Genovese

École thématique de la Société Française de la Neutronique, 2011, 12, pp.33-76. ⟨10.1051/sfn/201112004⟩

Article dans une revue hal-02194926v1

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.

Journal of Physical Chemistry A, 2011, 115 (27), pp.8032-8040. ⟨10.1021/jp202839u⟩

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

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 81 (16), pp.161301(R). ⟨10.1103/PhysRevB.81.161301⟩

Article dans une revue hal-00549021v1

Density Functional Theory Calculation on many-cores Hybrid CPU-GPU architectures

Luigi Genovese , Matthieu Ospici , Thierry Deutsch , Jean-François Mehaut , A. Neelov et al.

The Journal of Chemical Physics, 2009, 131, pp.034103. ⟨10.1063/1.3166140⟩

Article dans une revue hal-00788907v1

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Luigi Genovese , Alexey Neelov , Stefan Goedecker , Thierry Deutsch , Seyed Alireza Ghasemi et al.

The Journal of Chemical Physics, 2008, 129 (1), pp.014109. ⟨10.1063/1.2949547⟩

Article dans une revue hal-02194904v1

Efficient and accurate three-dimensional Poisson solver for surface problems

Luigi Genovese , Thierry Deutsch , Stefan Goedecker

The Journal of Chemical Physics, 2007, 127 (5), pp.054704. ⟨10.1063/1.2754685⟩

Article dans une revue hal-02194941v1

Efficient solution of Poisson’s equation with free boundary conditions

Luigi Genovese , Thierry Deutsch , Alexey Neelov , Stefan Goedecker , Gregory Beylkin

The Journal of Chemical Physics, 2006, 125 (7), pp.074105. ⟨10.1063/1.2335442⟩

Article dans une revue hal-02194945v1
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A computational model for the investigation of phonon-limited charge transport in 2D systems

Jing Li , Christophe Delerue , Yann-Michel Niquet , François Triozon , Luigi Genovese

IWCE 2014 - 17th International Workshop on Computational Electronics, Jun 2014, Paris, France. pp.227-228

Communication dans un congrès hal-01005699v1

Electronic and transport properties of semiconductor nanowires

Christophe Delerue , Yann Michel Niquet , Jing Li , V.H. Nguyen , Triozon F. et al.

5th International Conference on One-dimensional Nanomaterials, ICON13, Sep 2013, Annecy, France

Communication dans un congrès hal-03317239v1

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

Overlapping Computations with Communications and I/O Explicitly Using OpenMP Based Heterogeneous Threading Models

Sadaf R. Alam , Gilles Fourestey , Brice Videau , Luigi Genovese , Stefan Goedecker et al.

IWOMP, 2012, Rome, Italy. pp.267-270

Communication dans un congrès hal-00953052v1

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

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

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

Futile

Luigi Genovese , Damien Caliste , Thierry Deutsch , Stephan Mohr , Augustin Degomme et al. Logiciel hal-05010623v1

psolver

Luigi Genovese , Giuseppe Fisicaro , Damien Caliste , Christoph Bauinger , Thierry Deutsch et al. Logiciel hal-05012273v1

atlab

Luigi Genovese , Damien Caliste Logiciel hal-05012322v1

liborbs

Damien Caliste , Luigi Genovese , Laura Ratcliff Logiciel hal-05012279v1

CheSS

Stephan Mohr , Luigi Genovese , William Dawson , Damien Caliste , Laura Ratcliff et al. Logiciel hal-05010584v1

PyBigDFT

Luigi Genovese , William Dawson , Louis Beal , Thierry Deutsch , Damien Caliste et al. Logiciel hal-05012294v1

BigDFT

Luigi Genovese , Damien Caliste , Stephan Mohr , Thierry Deutsch , Giuseppe Fisicaro et al. Logiciel hal-05012338v1