Anthony Scemama
Ingénieur de recherche au Laboratoire de Chimie et Physique Quantiques, Toulouse
85%
Libre accès
104
Documents
Affiliations actuelles
- 388706
Identifiants chercheurs
- anthony-scemama
- 0000-0003-4955-7136
- IdRef : 089017005
- Google Scholar : https://scholar.google.fr/citations?user=_7uhMtQAAAAJ
- Arxiv : scemama_a_1
Présentation
Domaines de recherche
Chimie théorique et/ou physique
Publications
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- 11
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Guidelines for improving the performance of computer programsSeminaire de l'Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille, Apr 2021, Marseille, France
Communication dans un congrès
hal-03200293v1
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A quantum chemistry calculation distributed among computing facilities with Quantum PackageJournées Calcul Données (JCAD) 2019, Oct 2020, Toulouse, France
Communication dans un congrès
hal-03065465v1
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Software development strategy in the TREX Center of ExcellenceCECAM Workshop: The importance of being H.P.C. Earnest, Jun 2020, Lausanne, Switzerland
Communication dans un congrès
hal-03065446v1
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Pre-exascale Architectures: OpenPOWER Performance and Usability Assessment for French Scientific CommunityISC High Performance 2017: High Performance Computing, 2017, Frankfurt, Germany. pp.309-324, ⟨10.1007/978-3-319-67630-2_23⟩
Communication dans un congrès
hal-02129651v1
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Common Format for Quantum Chemistry Interoperability: Q5Cost Format and LibraryInternational Conference on Computational Science and Its Applications (ICCSA 2008), Jun 2008, Perugia, Italy. pp.1094-1107, ⟨10.1007/978-3-540-69839-5_83⟩
Communication dans un congrès
hal-00957993v1
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Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperabilityLaganà, Antonio. ICTP, 24, pp.103-124, 2008, Lecture notes, 929500342X
Ouvrages
hal-01539074v1
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What is the Number of Electrons in a Spatial Domain?Comprehensive Computational Chemistry, 2, Elsevier, pp.13-27, 2024, ⟨10.1016/B978-0-12-821978-2.00046-5⟩
Chapitre d'ouvrage
hal-04306657v1
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Spin-adapted selected configuration interaction in a determinant basisMonika Musial; Philip E. Hoggan. Advances in Quantum Chemistry: New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes, 83, Academic Press, pp.65-81, 2021, Advances in Quantum Chemistry, 978-0-12-823546-1. ⟨10.1016/bs.aiq.2021.04.001⟩
Chapitre d'ouvrage
hal-02468242v2
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Self-Consistent Electron-Nucleus Cusp Correction for Molecular OrbitalsLorenzo Ugo Ancarani, Philip E. Hoggan. Advances in Quantum Chemistry, 79, pp.113-132, 2019, State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, ⟨10.1016/bs.aiq.2019.03.003⟩
Chapitre d'ouvrage
hal-02022709v1
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Using CIPSI nodes in diffusion Monte CarloRecent Progress in Quantum Monte Carlo, 1234, ACS Publications, pp.15-46, 2016, 9780841231795. ⟨10.1021/bk-2016-1234.ch002⟩
Chapitre d'ouvrage
hal-01539067v1
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QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyondHigh Performance Computing for Computational Science - VECPAR 2012, Springer Berlin Heidelberg, pp.118-127, 2013, Lecture Notes in Computer Science, 978-3-642-38717-3. ⟨10.1007/978-3-642-38718-0_14⟩
Chapitre d'ouvrage
hal-00875637v1
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Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE GridRemote Instrumentation for eScience and Related Aspects, Springer New York, pp.195-207, 2012, 978-1-4614-0507-8. ⟨10.1007/978-1-4614-0508-5_13⟩
Chapitre d'ouvrage
hal-00875641v1
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A few aspects of QMC for molecules2006, pp.7
Autre publication scientifique
hal-01539075v1
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Go Green: Selected Configuration Interaction as a More Sustainable Alternative for High Accuracy2024
Pré-publication, Document de travail
hal-04470263v1
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State-Specific Coupled-Cluster Methods for Excited States2024
Pré-publication, Document de travail
hal-04387158v1
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What can’t CIPSI do?2020
Pré-publication, Document de travail
hal-03074895v1
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Important algorithms for CIPSI2020
Pré-publication, Document de travail
hal-03065485v1
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Efficient Monte Carlo Calculations of the One-Body Density2006
Pré-publication, Document de travail
hal-00107403v1
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IRPF90[Research Report] CNRS; Université Paul Sabatier (Toulouse 3). 2018
Rapport
hal-02462160v1
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An efficient implementation of Slater-Condon rules[Research Report] UMR 5626, Laboratoire de Chimie et Physique Quantiques. 2013
Rapport
hal-01539072v1
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IRPF90: a programming environment for high performance computing[Research Report] CNRS; Université Paul Sabatier - Toulouse (France). 2009
Rapport
hal-01539073v1
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Réactivité en milieu atmosphérique et analyse Monte Carlo quantique de la localisation électroniqueAutre. Université Pierre et Marie Curie - Paris VI, 2004. Français. ⟨NNT : ⟩
Thèse
tel-00518025v1
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Corrélation électronique et parallélisme à grande échelleChimie théorique et/ou physique. Université Paul Sabatier - Toulouse III, 2017
HDR
tel-01612872v1
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