Luigi Genovese

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555292
1043127

Researcher identifiers

luigi-genovese
0000-0003-1747-0247
Google Scholar : https://scholar.google.fr/citations?user=K2ahgZYAAAAJ
Arxiv : genovese_l_1
ResearcherId : C-5937-2011

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Publications

	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 ACS Nano, 2024, 18 (34), pp.23354-23364. ⟨10.1021/acsnano.4c06561⟩ Journal articles hal-04688082v1
	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 The Journal of Chemical Physics, 2023, 158 (21), pp.214121. ⟨10.1063/5.0148064⟩ Journal articles 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 Krotkus 2D Materials, 2023, 10 (4), pp.045024. ⟨10.1088/2053-1583/acf3f9⟩ Journal articles hal-04291553v1
	Experimental–theoretical study of laccase as a detoxifier of aflatoxins Marco Zaccaria , William Dawson , Darius Russel Kish , Massimo Reverberi , Maria Carmela Bonaccorsi Di Patti Scientific Reports, 2023, 13 (1), pp.860. ⟨10.1038/s41598-023-27519-1⟩ Journal articles hal-04199722v1
	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⟩ Journal articles 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⟩ Journal articles hal-02138937v1
	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⟩ Journal articles hal-01986656v1
	BOAST: A metaprogramming framework to produce portable and efficient computing kernels for HPC applications Brice Videau , Kevin Pouget , Luigi Genovese , Thierry Deutsch , Dimitri Komatitsch International Journal of High Performance Computing Applications, 2018, 32 (1), pp.28-44. ⟨10.1177/1094342017718068⟩ Journal articles 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⟩ Journal articles hal-02141904v1
	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⟩ Journal articles 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⟩ Journal articles hal-02141912v1
	Metastable exohedrally decorated Borospherene B40 Santanu Saha , Luigi Genovese , Stefan Goedecker Scientific Reports, 2017, 7 (1), ⟨10.1038/s41598-017-06877-7⟩ Journal articles hal-02143334v1
	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 Journal of Chemical Theory and Computation, 2017, 13 (10), pp.4684-4698. ⟨10.1021/acs.jctc.7b00348⟩ Journal articles hal-02143323v1
	Surface reconstruction of fluorites in vacuum and aqueous environment Giuseppe Fisicaro , Michael Sicher , Maximilian Amsler , Santanu Saha , Luigi Genovese Physical Review Materials, 2017, 1 (3), ⟨10.1103/PhysRevMaterials.1.033609⟩ Journal articles hal-02143329v1
	Soft-Sphere Continuum Solvation in Electronic-Structure Calculations Giuseppe Fisicaro , Luigi Genovese , Giuseppe Andreussi , Sagarmoy Mandal , Nisanth Nair Journal of Chemical Theory and Computation, 2017, 13 (8), pp.3829-3845. ⟨10.1021/acs.jctc.7b00375⟩ Journal articles 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⟩ Journal articles hal-02139068v1
	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⟩ Journal articles cea-01851575v1
	Challenges in large scale quantum mechanical calculations Laura Ratcliff , Stephan Mohr , Georg Huhs , Thierry Deutsch , Michel Masella Wiley Interdisciplinary Reviews: Computational Molecular Science, 2016, 7 (1), pp.e1290. ⟨10.1002/wcms.1290⟩ Journal articles hal-02072588v1
	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⟩ Journal articles cea-01849435v1
	Reproducibility in density functional theory calculations of solids Kurt Lejaeghere , Gustav Bihlmayer , Torbjoern Bjoerkman , Peter Blaha , Stefan Bluegel Science, 2016, 351 (6280), pp.1415-U81. ⟨10.1126/science.aad3000⟩ Journal articles cea-01849842v1
	Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene Jing Li , Henrique Pereira Coutada Miranda , Yann-Michel Niquet , Luigi Genovese , Ivan Duchemin Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 92 (7), pp.075414. ⟨10.1103/PhysRevB.92.075414⟩ Journal articles 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⟩ Journal articles hal-01616555v1
	Accurate and efficient linear scaling DFT calculations with universal applicability Stephan Mohr , Laura E. Ratcliff , Luigi Genovese , Damien Caliste , Paul Boulanger Physical Chemistry Chemical Physics, 2015, 17 (47), pp.31360-31370. ⟨10.1039/c5cp00437c⟩ Journal articles hal-01616550v1
	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⟩ Journal articles hal-01593310v1
	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 Journal of Chemical Theory and Computation, 2015, 11 (5), pp.2077-2086. ⟨10.1021/acs.jctc.5b00057⟩ Journal articles hal-01616553v1
	Boron aggregation in the ground states of boron-carbon fullerenes Stephan Mohr , Pascal Pochet , Maximilian Amsler , Bastian Schaefer , Ali Sadeghi Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 89 (4), ⟨10.1103/PhysRevB.89.041404⟩ Journal articles hal-02137672v1
	Daubechies Wavelets for Linear Scaling Density Functional Theory Stephan Mohr , Laura E. Ratcliff , Paul Boulanger , Luigi Genovese , Damien Caliste The Journal of Chemical Physics, 2014, 140 (20), pp.204110. ⟨10.1063/1.4871876⟩ Journal articles hal-01334186v1
	Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation S. Alireza Ghasemi , Thomas Lenosky , Maximilian Amsler , Ali Sadeghi , Luigi Genovese Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2014, 90 (5), ⟨10.1103/PhysRevB.90.054117⟩ Journal articles hal-02137667v1
	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⟩ Journal articles hal-01650976v1
	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 Carbon, 2014, 66, pp.246. ⟨10.1016/j.carbon.2013.08.064⟩ Journal articles hal-00929676v1
	Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations Alex Willand , Yaroslav Kvashnin , Luigi Genovese , Álvaro Vázquez-Mayagoitia , Arpan Krishna Deb The Journal of Chemical Physics, 2013, 138 (10), pp.104109. ⟨10.1063/1.4793260⟩ Journal articles hal-02072703v1
	Revisiting the domain model for lithium intercalated graphite Sridevi Krishnan , Gilles Brenet , Eduardo Machado-Charry , Damien Caliste , Luigi Genovese Applied Physics Letters, 2013, 103 (25), pp.251904. ⟨10.1063/1.4850877⟩ Journal articles hal-02072710v1
	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⟩ Journal articles hal-02072694v1
	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⟩ Journal articles hal-02194926v1
	Daubechies Wavelets for High Performance Electronice Structure Calculations: the BigDFT Project Luigi Genovese , Brice Videau , Matthieu Ospici , Thierry Deutsch , Stefan Godecker Comptes rendus hebdomadaires des séances de l'Académie des sciences, 2011, 339, pp.149-164. ⟨10.1016/j.crme.2010.12.003⟩ Journal articles 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 Grand Journal of Physical Chemistry A, 2011, 115 (27), pp.8032-8040. ⟨10.1021/jp202839u⟩ Journal articles 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⟩ Journal articles hal-00549021v1
	Density Functional Theory Calculation on many-cores Hybrid CPU-GPU architectures Luigi Genovese , Matthieu Ospici , Thierry Deutsch , Jean-François Mehaut , A. Neelov The Journal of Chemical Physics, 2009, 131, pp.034103. ⟨10.1063/1.3166140⟩ Journal articles hal-00788907v1
	Daubechies wavelets as a basis set for density functional pseudopotential calculations Luigi Genovese , Alexey Neelov , Stefan Goedecker , Thierry Deutsch , Seyed Alireza Ghasemi The Journal of Chemical Physics, 2008, 129 (1), pp.014109. ⟨10.1063/1.2949547⟩ Journal articles 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⟩ Journal articles 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⟩ Journal articles hal-02194945v1

	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 Conference papers hal-01005699v1
	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 Conference papers hal-00953118v1
	Electronic and transport properties of semiconductor nanowires Christophe Delerue , Yann Michel Niquet , Jing Li , V.H. Nguyen , Triozon F. 5th International Conference on One-dimensional Nanomaterials, ICON13, Sep 2013, Annecy, France Conference papers hal-03317239v1
	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 IWOMP, 2012, Rome, Italy. pp.267-270 Conference papers 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 Conference papers hal-00788933v1

	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 Conference poster hal-01901968v1

	Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures Luigi Genovese , Brice Videau , Damien Caliste , Jean-François Méhaut , Stefan Goedecker Ross Walker. Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics, Wiley-Blackwell, 2016, 1118661788 Book sections 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 Book sections hal-00788804v1

	Efficient extraction of resonant states in systems with defects Ivan Duchemin , Luigi Genovese , Eloïse Letournel , Antoine Levitt , Simon Ruget 2022 Preprints, Working Papers, ... hal-03611185v2

	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 Reports hal-00953056v1

Luigi Genovese

Publications

Imaging Negative Charge around Single Vanadium Dopant Atoms in Monolayer Tungsten Diselenide Using 4D Scanning Transmission Electron Microscopy

Protein - ligand interactions from a quantum fragmentation perspective : the case of the SARS-CoV-2 main protease interacting with α−ketoamide inhibitors

Mapping domain junctions using 4D-STEM: toward controlled properties of epitaxially grown transition metal dichalcogenide monolayers

Experimental–theoretical study of laccase as a detoxifier of aflatoxins

Pseudo-fragment approach for extended systems derived from linear-scaling DFT

Locality and computational reliability of linear response calculations for molecular systems

Towards simulation at picometer-scale resolution: Revisiting inversion domain boundaries in GaN

BOAST: A metaprogramming framework to produce portable and efficient computing kernels for HPC applications

Affordable and accurate large-scale hybrid-functional calculations on GPU-accelerated supercomputers

Linear scaling DFT calculations for large tungsten systems using an optimized local basis

Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C 60

Metastable exohedrally decorated Borospherene B40

Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library

Surface reconstruction of fluorites in vacuum and aqueous environment

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Complexity reduction in large quantum systems: fragment identification and population analysis via a local optimized minimal basis

A wavelet-based Projector Augmented-Wave (PAW) method: Reaching frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set

Challenges in large scale quantum mechanical calculations

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

Reproducibility in density functional theory calculations of solids

Phonon-limited carrier mobility and resistivity from carbon nanotubes to graphene

Fragment approach to constrained density functional theory calculations using Daubechies wavelets

Accurate and efficient linear scaling DFT calculations with universal applicability

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

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

Boron aggregation in the ground states of boron-carbon fullerenes

Daubechies Wavelets for Linear Scaling Density Functional Theory

Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation

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]

A highly selective non-radical diazo coupling provides low cost semi-conducting carbon nanotubes

Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations

Revisiting the domain model for lithium intercalated graphite

Accurate complex scaling of three dimensional numerical potentials

Wavelets for electronic structure calculations

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

Use of the dual potential to rationalize the occurrence of some DNA lesions (pyrimidic dimers).

Ab initio calculation of the binding energy of impurities in semiconductors : application to Si nanowires

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

Daubechies wavelets as a basis set for density functional pseudopotential calculations

Efficient and accurate three-dimensional Poisson solver for surface problems

Efficient solution of Poisson’s equation with free boundary conditions

A computational model for the investigation of phonon-limited charge transport in 2D systems

Optimizing 3D Convolutions for Wavelet Transforms on CPUs with SSE Units and GPUs

Electronic and transport properties of semiconductor nanowires

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

Exploitation et partage de GPU dans des grappes de calcul hybride

Méthode de Galerkin en base mixte ondelettes/gaussiennes pour le calcul de structures électroniques en chimie quantique

Wavelet-Based Density Functional Theory on Massively Parallel Hybrid Architectures

Wavelet-based Density Functional Theory Calculation on Massive Parallel Hybrid Architectures

Efficient extraction of resonant states in systems with defects

Optimizing 3D Convolutions for Wavelet Transforms on CPUs with SSE Units and GPUs