Luigi Genovese

Identifiants chercheurs

IdHAL :

luigi-genovese

ORCID :

0000-0003-1747-0247

arXiv :

genovese_l_1

ResearcherID :

http://www.researcherid.com/rid/C-5937-2011

Publications

Article dans une revue (46)

Coupling Quantum Mechanical Modeling and Molecular Dynamics on Heterogeneous Supercomputers for Studying Distal Mutation Effects on Drug Binding in HIV-1 William Dawson,Louis Beal,Marco Zaccaria,Luigi Genovese arxiv.org, 2026, ⟨10.48550/arXiv.2603.26411⟩ Article dans une revue hal-05571966v1
Exploratory data science on supercomputers for quantum mechanical calculations William Dawson,Louis Beal,Laura Ratcliff,Martina Stella,Takahito Nakajimaet al. Electronic Structure, 2024, 6 (2), pp.027003. ⟨10.1088/2516-1075/ad4b80⟩ Article dans une revue hal-04738731v1
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 Luet al. ACS Nano, 2024, 18 (34), pp.23354-23364. ⟨10.1021/acsnano.4c06561⟩ Article dans une revue hal-04688082v1
Roadmap on methods and software for electronic structure based simulations in chemistry and materials Volker Blum,Ryoji Asahi,Jochen Autschbach,Christoph Bannwarth,Gustav Bihlmayeret al. Electronic Structure, 2024, 6, pp.042501. ⟨10.1088/2516-1075/ad48ec⟩ Article dans une revue hal-04738742v1
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 Valletet al. The Journal of Chemical Physics, 2023, 158 (21), pp.214121. ⟨10.1063/5.0148064⟩ Article dans une revue hal-02933298v1
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 Krotkuset al. 2D Materials, 2023, 10 (4), pp.045024. ⟨10.1088/2053-1583/acf3f9⟩ Article dans une revue hal-04291553v1
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
Experimental–theoretical study of laccase as a detoxifier of aflatoxins Marco Zaccaria,William Dawson,Darius Russel Kish,Massimo Reverberi,Maria Carmela Bonaccorsi Di Pattiet al. Scientific Reports, 2023, 13 (1), pp.860. ⟨10.1038/s41598-023-27519-1⟩ Article dans une revue hal-04199722v1
Transition-based constrained DFT for the robust and reliable treatment of excitations in supramolecular systems Martina Stella,Kritam Thapa,Luigi Genovese,Laura E Ratcliff Journal of Chemical Theory and Computation, 2022, 18 (5), pp.3027−3038. ⟨10.1021/acs.jctc.1c00548⟩ Article dans une revue hal-05571935v1
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
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
BOAST: A metaprogramming framework to produce portable and efficient computing kernels for HPC applications Brice Videau,Kevin Pouget,Luigi Genovese,Thierry Deutsch,Dimitri Komatitschet al. International Journal of High Performance Computing Applications, 2018, 32 (1), pp.28-44. ⟨10.1177/1094342017718068⟩ Article dans une revue hal-01620778v1
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
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
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
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
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
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
Soft-Sphere Continuum Solvation in Electronic-Structure Calculations Giuseppe Fisicaro,Luigi Genovese,Giuseppe Andreussi,Sagarmoy Mandal,Nisanth Nairet al. Journal of Chemical Theory and Computation, 2017, 13 (8), pp.3829-3845. ⟨10.1021/acs.jctc.7b00375⟩ Article dans une revue hal-02139053v1
Surface reconstruction of fluorites in vacuum and aqueous environment Giuseppe Fisicaro,Michael Sicher,Maximilian Amsler,Santanu Saha,Luigi Genoveseet al. Physical Review Materials, 2017, 1 (3), ⟨10.1103/PhysRevMaterials.1.033609⟩ Article dans une revue hal-02143329v1
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library Stephan Mohr,William Dawson,Michael Wagner,Damien Caliste,Takahito Nakajimaet al. Journal of Chemical Theory and Computation, 2017, 13 (10), pp.4684-4698. ⟨10.1021/acs.jctc.7b00348⟩ Article dans une revue hal-02143323v1
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
Challenges in large scale quantum mechanical calculations Laura Ratcliff,Stephan Mohr,Georg Huhs,Thierry Deutsch,Michel Masellaet al. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2016, 7 (1), pp.e1290. ⟨10.1002/wcms.1290⟩ Article dans une revue hal-02072588v1
Reproducibility in density functional theory calculations of solids Kurt Lejaeghere,Gustav Bihlmayer,Torbjoern Bjoerkman,Peter Blaha,Stefan Bluegelet al. Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩ Article dans une revue cea-01849842v1
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
Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene Jing Li,Henrique Pereira Coutada Miranda,Yann-Michel Niquet,Luigi Genovese,Ivan Ducheminet 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
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 Boulangeret 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 Neumannet al. Journal of Chemical Theory and Computation, 2015, 11 (5), pp.2077-2086. ⟨10.1021/acs.jctc.5b00057⟩ Article dans une revue hal-01616553v1
Daubechies Wavelets for Linear Scaling Density Functional Theory Stephan Mohr,Laura E. Ratcliff,Paul Boulanger,Luigi Genovese,Damien Calisteet al. The Journal of Chemical Physics, 2014, 140 (20), pp.204110. ⟨10.1063/1.4871876⟩ Article dans une revue hal-01334186v1
A highly selective non-radical diazo coupling provides low cost semi-conducting carbon nanotubes Léa Darchy,Nassim Hanifi,Fabien Vialla,Christophe Voisin,Pierre-Alain Bayleet 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
Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation S. Alireza Ghasemi,Thomas Lenosky,Maximilian Amsler,Ali Sadeghi,Luigi Genoveseet 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
Boron aggregation in the ground states of boron-carbon fullerenes Stephan Mohr,Pascal Pochet,Maximilian Amsler,Bastian Schaefer,Ali Sadeghiet 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 Debet 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 Genoveseet al. Applied Physics Letters, 2013, 103 (25), pp.251904. ⟨10.1063/1.4850877⟩ Article dans une revue hal-02072710v1
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
Daubechies Wavelets for High Performance Electronice Structure Calculations: the BigDFT Project Luigi Genovese,Brice Videau,Matthieu Ospici,Thierry Deutsch,Stefan Godeckeret 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
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 Grandet al. Journal of Physical Chemistry A, 2011, 115 (27), pp.8032-8040. ⟨10.1021/jp202839u⟩ Article dans une revue hal-00877379v1
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. Neelovet 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 Ghasemiet 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

Communication dans un congrès (5)

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 Goedeckeret 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

Poster de conférence (1)

Méthode de Galerkin en base mixte ondelettes/gaussiennes pour le calcul de structures électroniques en chimie quantique Dinh Huong Pham,Valérie Perrier,Quang Huy Tran,Luigi Genovese,Laurent Duval SMAI 2015, Jun 2015, Les Karellis, Savoie, France Poster de conférence hal-01901968v1

Chapitre d'ouvrage (2)

Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures Luigi Genovese,Brice Videau,Damien Caliste,Jean-François Méhaut,Stefan Goedeckeret 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

Rapport (1)

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 (rapport de recherche) hal-00953056v1

Cours (1)

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations Laura Ratcliff,William Dawson,Giuseppe Fisicaro,Damien Caliste,Stephan Mohret al. Doctoral. France. 2020 Cours hal-04860908v1

Logiciel (7)

atlab Luigi Genovese,Damien Caliste 2025, ⟨swh:1:dir:f82294388926194a2777cfc1f3fb670e2732830e⟩ Logiciel hal-05012322v1
liborbs Damien Caliste,Luigi Genovese,Laura Ratcliff 2025, ⟨swh:1:dir:fbd0ac0f05d89951f13b7f9afd5043aab3a645f4;origin=https://gitlab.com/l_sim/liborbs.git;visit=swh:1:snp:538da59710a1bbadc221862435fae693bb4d0ef6;anchor=swh:1:rev:11e1f8b1c0a46079d70fff01c68ea6b223913f1e⟩ Logiciel hal-05012279v1
CheSS Stephan Mohr,Luigi Genovese,William Dawson,Damien Caliste,Laura Ratcliffet al. 2025, ⟨swh:1:dir:b9a1324dda264c445352cef6117c0aa80ec3d2d1;origin=https://gitlab.com/l_sim/chess.git;visit=swh:1:snp:ac00e402b34dacf180cc8a1c81cdf1e66b05213a;anchor=swh:1:rev:2a004502a9e47f6462640e9b35f4b7dba627e148⟩ Logiciel hal-05010584v1
PyBigDFT Luigi Genovese,William Dawson,Louis Beal,Thierry Deutsch,Damien Calisteet al. 2025, ⟨swh:1:dir:a2061782f2075724fe8c246e019b7d2105794368⟩ Logiciel hal-05012294v1
Futile Luigi Genovese,Damien Caliste,Thierry Deutsch,Stephan Mohr,Augustin Degommeet al. 2025, ⟨swh:1:dir:43f4a3df363cae56e3900141d73bed3d47ba8e79⟩ Logiciel hal-05010623v1
psolver Luigi Genovese,Giuseppe Fisicaro,Damien Caliste,Christoph Bauinger,Thierry Deutschet al. 2025, ⟨swh:1:dir:75af7b517af63587a820ecf7c6591612fd7d9211⟩ Logiciel hal-05012273v1
BigDFT Luigi Genovese,Damien Caliste,Stephan Mohr,Thierry Deutsch,Giuseppe Fisicaroet al. 2008, ⟨swh:1:dir:1520d29500c8af409a9f01185c4d304d2576772a⟩ Logiciel hal-05012338v1