Anthony Scemama

Ingénieur de recherche au Laboratoire de Chimie et Physique Quantiques, Toulouse
92 %
Libre accès
131
Documents
Affiliation actuelle
  • Groupe THEO (LCPQ) (GMO)

Présentation

Domaines de recherche

Chimie théorique et/ou physique

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Publications

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Electron-Induced Fragmentation Dynamics of 1-Methylpyrene (<i>C<sub>17</sub>H<sub>12</sub></i>) Dications and Trications: <i>C<sub>2</sub>H$_x^{q+}$</i> Release Pathways

Eszter Dudás , Mathias Rapacioli , Patrick Moretto-Capelle , Anthony Scemama , Jean-Philippe Champeaux

Journal of Physical Chemistry A, In press, ⟨10.1021/acs.jpca.5c08076⟩

Article dans une revue hal-05518458v1
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Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Flaviano Della Pia , Benjamin X. Shi , Yasmine S. Al-Hamdani , Dario Alfè , Tyler A. Anderson et al.

The Journal of Chemical Physics, 2025, 163, pp.104110. ⟨10.1063/5.0272974⟩

Article dans une revue hal-05039409v1
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Shifting sands of hardware and software in exascale quantum mechanical simulations

Ravindra Shinde , Claudia Filippi , Anthony Scemama , William Jalby

Nature Reviews Physics, 2025, ⟨10.1038/s42254-025-00823-7⟩

Article dans une revue hal-04702524v1
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Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations

Stuart Shepard , Anthony Scemama , Saverio Moroni , Claudia Filippi

The Journal of Chemical Physics, 2025, 163, pp.024119. ⟨10.1063/5.0272733⟩

Article dans une revue hal-05039397v1
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Doubly ionised 2,4-imidazolidinedione (hydantoin) dissociations induced by electron collision, fragmentation thresholds vs vertical excitation energies

Patrick Moretto-Capelle , Anthony Scemama , Stéphane Faure , Eszter Dudas , Pierre Cafarelli et al.

Physical Chemistry Chemical Physics, 2025, 27 (39), pp.21244-21252. ⟨10.1039/d5cp01613d⟩

Article dans une revue hal-05141321v1
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QMCkl: A Kernel Library for Quantum Monte Carlo Applications

Emiel Slootman , Vijay Gopal Chilkuri , Aurelien Delval , Max Hoffer , Tommaso Gorni et al.

The Journal of Chemical Physics, 2025, 164 (11), ⟨10.1063/5.0316155⟩

Article dans une revue hal-05425364v1
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Improved Modularity and New Features in ipie: Towards Even Larger AFQMC Calculations on CPUs and GPUs at Zero and Finite Temperatures

Tong Jiang , Moritz Baumgarten , Pierre-François Loos , Ankit Mahajan , Anthony Scemama et al.

The Journal of Chemical Physics, 2024, 161 (16), ⟨10.1063/5.0225596⟩

Article dans une revue hal-04624474v1
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Selected Configuration Interaction for Resonances

Yann Damour , Anthony Scemama , Fábris Kossoski , Pierre-François Loos

Journal of Physical Chemistry Letters, 2024, 15, pp.8296-8305. ⟨10.1021/acs.jpclett.4c02060⟩

Article dans une revue hal-04645813v1
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Modified expression for the Hamiltonian expectation value exploiting the short-range behavior of the wave function

Anthony Scemama , Andreas Savin

Journal of Physical Chemistry A, 2024, 128 (24), pp.4923-4935. ⟨10.1021/acs.jpca.4c01888⟩

Article dans une revue hal-04586442v1
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Compactification of Determinant Expansions via Transcorrelation

Abdallah Ammar , Anthony Scemama , Pierre-François Loos , Emmanuel Giner

The Journal of Chemical Physics, 2024, 161 (8), ⟨10.1063/5.0217650⟩

Article dans une revue hal-04570296v1
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Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection

Anthony Scemama , Andreas Savin

Journal of Computational Chemistry, 2024, 45 (24), pp.2091-2097. ⟨10.1002/jcc.27378⟩

Article dans une revue hal-04566035v1
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State-Specific Coupled-Cluster Methods for Excited States

Yann Damour , Anthony Scemama , Denis Jacquemin , Fábris Kossoski , Pierre-François Loos

Journal of Chemical Theory and Computation, 2024, 20 (10), pp.4129-4145. ⟨10.1021/acs.jctc.4c00034⟩

Article dans une revue hal-04387158v1
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Long-range configuration interaction with an ab initio short-range correction and an asymptotic lower bound

Anthony Scemama , Andreas Savin

The Journal of physical chemistry, 2024, 128, pp.6316-6323. ⟨10.1021/acs.jpca.4c02837⟩

Article dans une revue hal-04648196v1
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Stochastically accelerated perturbative triples correction in coupled cluster calculations

Yann Damour , Alejandro Gallo , Anthony Scemama

The Journal of Chemical Physics, 2024, 161 (3), ⟨10.1063/5.0220730⟩

Article dans une revue hal-04590383v1
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Biorthonormal orbital optimization with a cheap core-electron free three-body correlation factor for Quantum Monte Carlo and Transcorrelation

Abdallah Ammar , Anthony Scemama , Emmanuel Giner

Journal of Chemical Theory and Computation, 2023, 19 (15), pp.4883-4896. ⟨10.1021/acs.jctc.3c00257⟩

Article dans une revue hal-04020133v1
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Diffusion Monte Carlo using domains in configuration space

Roland Assaraf , Emmanuel Giner , Vijay Gopal Chilkuri , Pierre-Francois Loos , Anthony Scemama et al.

Physical Review B, 2023, 107 (3), pp.035130. ⟨10.1103/PhysRevB.107.035130⟩

Article dans une revue hal-03826402v1
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TREXIO: A File Format and Library for Quantum Chemistry

Evgeny Posenitskiy , Vijay Gopal Chilkuri , Abdallah Ammar , Michał Hapka , Katarzyna Pernal et al.

The Journal of Chemical Physics, 2023, 158 (17), ⟨10.1063/5.0148161⟩

Article dans une revue hal-04011588v2
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Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor

Abdallah Ammar , Anthony Scemama , Emmanuel Giner

The Journal of Chemical Physics, 2023, 159 (11), pp.114121. ⟨10.1063/5.0163831⟩

Article dans une revue hal-04136834v2
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Ground-and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality

Yann Damour , Raúl Quintero-Monsebaiz , Michel Caffarel , Denis Jacquemin , Fábris Kossoski et al.

Journal of Chemical Theory and Computation, 2023, 19 (1), pp.221-234. ⟨10.1021/acs.jctc.2c01111⟩

Article dans une revue hal-03844802v1
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Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes

Alice Cuzzocrea , Saverio Moroni , Claudia Filippi , Anthony Scemama

Journal of Chemical Theory and Computation, 2022, 18 (2), pp.1089-1095. ⟨10.1021/acs.jctc.1c01162⟩

Article dans une revue hal-03611327v1
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Optimization of large determinant expansions in quantum Monte Carlo

Abdallah Ammar , Emmanuel Giner , Anthony Scemama

Journal of Chemical Theory and Computation, 2022, 18 (9), pp.5325-5336. ⟨10.1021/acs.jctc.2c00556⟩

Article dans une revue hal-03716808v1
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Extension of selected configuration interaction for transcorrelated methods

Abdallah Ammar , Anthony Scemama , Emmanuel Giner

The Journal of Chemical Physics, 2022, 157 (13), pp.134107. ⟨10.1063/5.0115524⟩

Article dans une revue hal-03720867v1
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Reference Energies for Cyclobutadiene: Automerization and Excited States

Enzo Monino , Martial Boggio-Pasqua , Anthony Scemama , Denis Jacquemin , Pierre-Francois Loos

Journal of Physical Chemistry A, 2022, 126 (28), pp.4664-4679. ⟨10.1021/acs.jpca.2c02480⟩

Article dans une revue hal-03638102v1
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A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Haihan Zhou , Anthony Scemama , Guangming Wang , Abdulgani Annaberdiyev , Benjamin Kincaid et al.

Chemical Physics, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩

Article dans une revue hal-03354453v1
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The effect of uncertainty on building blocks in molecules

Andreas Savin , Anthony Scemama

The Journal of Chemical Physics, 2022, 156 (23), pp.234302. ⟨10.1063/5.0091681⟩

Article dans une revue hal-03611294v1
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Double excitation energies from quantum Monte Carlo using state-specific energy optimization

Stuart Shepard , Ramón Panadés-Barrueta , Saverio Moroni , Anthony Scemama , Claudia Filippi

Journal of Chemical Theory and Computation, 2022, 18 (11), pp.6722-6731. ⟨10.1021/acs.jctc.2c00769⟩

Article dans une revue hal-03740096v1
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Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene

Monika Dash , Saverio Moroni , Claudia Filippi , Anthony Scemama

Journal of Chemical Theory and Computation, 2021, ⟨10.1021/acs.jctc.1c00212⟩

Article dans une revue hal-03155718v1
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Excited States From State Specific Orbital Optimized Pair Coupled Cluster

Fábris Kossoski , Antoine Marie , Anthony Scemama , Michel Caffarel , Pierre-Francois Loos

Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩

Article dans une revue hal-03193676v2
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QUESTDB: a database of highly-accurate excitation energies for the electronic structure community

Mickaël Veril , Anthony Scemama , Michel Caffarel , Filippo Lipparini , Martial Boggio-Pasqua et al.

Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021, 11 (5), pp.e1517. ⟨10.1002/wcms.1517⟩

Article dans une revue hal-03032753v1
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Accurate full configuration interaction correlation energy estimates for five- and six-membered rings

Yann Damour , Mickaël Veril , Fábris Kossoski , Michel Caffarel , Denis Jacquemin et al.

The Journal of Chemical Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩

Article dans une revue hal-03315299v1

Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids

Anouar Benali , Kevin Gasperich , Kenneth D. Jordan , Thomas Applencourt , Ye Luo et al.

The Journal of Chemical Physics, 2020, 153 (18), pp.184111. ⟨10.1063/5.0021036⟩

Article dans une revue hal-02919658v1
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The Quest For Highly Accurate Excitation Energies: A Computational Perspective

Pierre-Francois Loos , Anthony Scemama , Denis Jacquemin

Journal of Physical Chemistry Letters, 2020, 11 (6), pp.2374-2383. ⟨10.1021/acs.jpclett.0c00014⟩

Article dans une revue hal-02468226v1
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A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Size Molecules

Pierre-François Loos , Filippo Lipparini , Martial Boggio-Pasqua , Anthony Scemama , Denis Jacquemin

Journal of Chemical Theory and Computation, 2020, 16 (3), pp.1711-1741. ⟨10.1021/acs.jctc.9b01216⟩

Article dans une revue hal-02403471v1
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Density-Based Basis-Set Incompleteness Correction for GW Methods

Pierre-François Loos , Barthélémy Pradines , Anthony Scemama , Emmanuel Giner , Julien Toulouse

Journal of Chemical Theory and Computation, 2020, 16 (2), pp.1018. ⟨10.1021/acs.jctc.9b01067⟩

Article dans une revue hal-02346969v1
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A basis-set error correction based on density-functional theory for strongly correlated molecular systems

Emmanuel Giner , Anthony Scemama , Pierre-François Loos , Julien Toulouse

The Journal of Chemical Physics, 2020, 152, pp.174104. ⟨10.1063/5.0002892⟩

Article dans une revue hal-02458920v2
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Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies

Pierre-François Loos , Anthony Scemama , Ivan Duchemin , Denis Jacquemin , Xavier Blase

Journal of Physical Chemistry Letters, 2020, 11 (9), pp.3536-3545. ⟨10.1021/acs.jpclett.0c00460⟩

Article dans une revue hal-02475410v1
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Variational principles in quantum Monte Carlo: the troubled story of variance minimization

Alice Cuzzocrea , Anthony Scemama , Wim J Briels , Saverio Moroni , Claudia Filippi

Journal of Chemical Theory and Computation, 2020, 16 (7), pp.4203-4212. ⟨10.1021/acs.jctc.0c00147⟩

Article dans une revue hal-02485688v1
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Taming the fixed-node error in diffusion Monte Carlo via range separation

Anthony Scemama , Emmanuel Giner , Anouar Benali , Pierre-Francois Loos

The Journal of Chemical Physics, 2020, 15 (17), pp.174107. ⟨10.1063/5.0026324⟩

Article dans une revue hal-02921286v1
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Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Pierre-Francois Loos , Anthony Scemama , Martial Boggio-Pasqua , Denis Jacquemin

Journal of Chemical Theory and Computation, 2020, 16 (6), pp.3720-3736. ⟨10.1021/acs.jctc.0c00227⟩

Article dans une revue hal-03011529v1
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The performance of CIPSI on the ground state electronic energy of benzene

Pierre-Francois Loos , Yann Damour , Anthony Scemama

The Journal of Chemical Physics, 2020, 153 (17), pp.176101. ⟨10.1063/5.0027617⟩

Article dans une revue hal-02922278v2
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Chemically Accurate Excitation Energies With Small Basis Sets

Emmanuel Giner , Anthony Scemama , Julien Toulouse , Pierre-Francois Loos

The Journal of Chemical Physics, 2019, 151 (14), pp.144118. ⟨10.1063/1.5122976⟩

Article dans une revue hal-02289341v2
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Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Yann Garniron , Thomas Applencourt , Kevin Gasperich , Anouar Benali , Anthony Ferté et al.

Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩

Article dans une revue hal-02045595v1
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Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo

Anthony Scemama , Michel Caffarel , Anouar Benali , Denis Jacquemin , Pierre-Francois Loos

Results in Chemistry, 2019, 1, pp.100002. ⟨10.1016/j.rechem.2019.100002⟩

Article dans une revue hal-02088494v1
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Reference Energies for Double Excitations

Pierre-François Loos , Martial Boggio-Pasqua , Anthony Scemama , Michel Caffarel , Denis Jacquemin

Journal of Chemical Theory and Computation, 2019, 15 (3), pp.1939-1956. ⟨10.1021/acs.jctc.8b01205⟩

Article dans une revue hal-01945031v1
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A Density-Based Basis-Set Correction for Wave Function Theory

Pierre-François Loos , Barthélémy Pradines , Anthony Scemama , Julien Toulouse , Emmanuel Giner

Journal of Physical Chemistry Letters, 2019, 10 (11), pp.2931-2937. ⟨10.1021/acs.jpclett.9b01176⟩

Article dans une revue hal-02153216v1
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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries

Monika Dash , Jonas Feldt , Saverio Moroni , Anthony Scemama , Claudia Filippi

Journal of Chemical Theory and Computation, 2019, 15 (9), pp.4896-4906. ⟨10.1021/acs.jctc.9b00476⟩

Article dans une revue hal-02308310v1
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Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

Monika Dash , Saverio Moroni , Anthony Scemama , Claudia Filippi

Journal of Chemical Theory and Computation, 2018, 14 (8), pp.4176-4182. ⟨10.1021/acs.jctc.8b00393⟩

Article dans une revue hal-01873356v1
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Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS

Anthony Scemama , Yann Garniron , Michel Caffarel , Pierre-François Loos

Journal of Chemical Theory and Computation, 2018, 14 (3), pp.1395-1402. ⟨10.1021/acs.jctc.7b01250⟩

Article dans une revue hal-01679416v1
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Selected configuration interaction dressed by perturbation

Yann Garniron , Anthony Scemama , Emmanuel Giner , Michel Caffarel , Pierre-François Loos

The Journal of Chemical Physics, 2018, 149 (6), pp.064103. ⟨10.1063/1.5044503⟩

Article dans une revue hal-01858534v1
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Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes

Anthony Scemama , Anouar Benali , Denis Jacquemin , Michel Caffarel , Pierre-François Loos

The Journal of Chemical Physics, 2018, 149 (3), pp.034108. ⟨10.1063/1.5041327⟩

Article dans une revue hal-01858533v1
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A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

Pierre-Francois Loos , Anthony Scemama , Aymeric Blondel , Yann Garniron , Michel Caffarel et al.

Journal of Chemical Theory and Computation, 2018, 14 (8), pp.4360 - 4379. ⟨10.1021/acs.jctc.8b00406⟩

Article dans une revue hal-01858532v1
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Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster

Yann Garniron , Emmanuel Giner , Jean-Paul Malrieu , Anthony Scemama

The Journal of Chemical Physics, 2017, 146 (15), pp.154107. ⟨10.1063/1.4980034⟩

Article dans une revue hal-01522756v1
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Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory

Yann Garniron , Anthony Scemama , Pierre-François Loos , Michel Caffarel

The Journal of Chemical Physics, 2017, 147 (3), pp.034101. ⟨10.1063/1.4992127⟩

Article dans une revue hal-01539064v1
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A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves

Emmanuel Giner , Celestino Angeli , Yann Garniron , Anthony Scemama , Jean-Paul Malrieu

The Journal of Chemical Physics, 2017, 146 (22), pp.224108. ⟨10.1063/1.4984616⟩

Article dans une revue hal-01539065v1

Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects

Emmanuel Giner , Celestino Angeli , Anthony Scemama , Jean-Paul Malrieu

Computational and Theoretical Chemistry, 2017, 1116, pp.134-140. ⟨10.1016/j.comptc.2017.03.001⟩

Article dans une revue hal-01539066v1
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Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

Michel Caffarel , Thomas Applencourt , Emmanuel Giner , Anthony Scemama

The Journal of Chemical Physics, 2016, 144, pp.151103. ⟨10.1063/1.4947093⟩

Article dans une revue hal-01327039v1
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A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism

Emmanuel Giner , Grégoire David , Anthony Scemama , Jean-Paul Malrieu

The Journal of Chemical Physics, 2016, 144 (6), pp.064101. ⟨10.1063/1.4940781⟩

Article dans une revue hal-01298011v1
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Quantum Monte Carlo with very large multideterminant wavefunctions

Anthony Scemama , Thomas Applencourt , Emmanuel Giner , Michel Caffarel

Journal of Computational Chemistry, 2016, 37 (20), pp.1866-1875. ⟨10.1002/jcc.24382⟩

Article dans une revue hal-01358981v1
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Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions

Emmanuel Giner , Anthony Scemama , Michel Caffarel

The Journal of Chemical Physics, 2015, 142 (4), pp.044115. ⟨10.1063/1.4905528⟩

Article dans une revue hal-01136398v1
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IRPF90, un generateur de code FORTRAN pour le calcul scientifique

Anthony Scemama

High-Performance Computing Magazine, 2014, 2 (2), pp.64

Article dans une revue hal-01539068v1
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Accurate nonrelativistic ground-state energies of 3d transition metal atoms

Anthony Scemama , Thomas Applencourt , Emmanuel Giner , Michel Caffarel

The Journal of Chemical Physics, 2014, 141 (24), pp.244110. ⟨10.1063/1.4903985⟩

Article dans une revue hal-01121736v1

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Elda Rossi , Stefano Evangelisti , Antonio Laganà , Antonio Monari , Sergio Rampino et al.

Journal of Computational Chemistry, 2014, 35 (8), pp.611-621. ⟨10.1002/jcc.23492⟩

Article dans une revue istex hal-03974789v1
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A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding

Anthony Scemama , Nicolas Renon , Mathias Rapacioli

Journal of Chemical Theory and Computation, 2014, 10, pp.2344-2354. ⟨10.1021/ct500115v⟩

Article dans une revue hal-00992187v1
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Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule

Michel Caffarel , Emmanuel Giner , Anthony Scemama , Alejandro Ramírez-Solís

Journal of Chemical Theory and Computation, 2014, 10 (12), pp.5286-5296. ⟨10.1021/ct5004252⟩

Article dans une revue hal-01121580v1
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Un million d'atomes en chimie quantique

Anthony Scemama , Mathias Rapacioli , Nicolas Renon

High-Performance Computing Magazine, 2013

Article dans une revue hal-01539069v1
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Using perturbatively selected configuration interaction in quantum Monte Carlo calculations

Emmanuel Giner , Anthony Scemama , Michel Caffarel

Canadian Journal of Chemistry, 2013, 91 (9), pp.879-885. ⟨10.1139/cjc-2013-0017⟩

Article dans une revue hal-00992090v1

Simulations en chimie : l'approche Monte-Carlo quantique

Michel Caffarel , Anthony Scemama

HPC magazine, 2013, pp.P. 44

Article dans une revue hal-00876862v1
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Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

Anthony Scemama , Michel Caffarel , Emmanuel Oseret , William Jalby

Journal of Computational Chemistry, 2013, 34 (11), pp.938-951. ⟨10.1002/jcc.23216⟩

Article dans une revue hal-00736543v2
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Simulations en Chimie : Les bénéfices des méthodes Monte-Carlo Quantique

Michel Caffarel , Anthony Scemama

High-Performance Computing Magazine, 2013, 6, pp.46-52

Article dans une revue hal-01539071v1
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Further refinements of next-generation force fields -- Nonempirical localization of off-centered points in molecules

Robin Chaudret , Nohad Gresh , Andrés Cisneros , Anthony Scemama , Jean-Philip Piquemal

Canadian Journal of Chemistry, 2013, 91 (9), pp.804-810. ⟨10.1139/cjc-2012-0547⟩

Article dans une revue hal-00875425v1

Simulations in Chemistry: The Quantum Monte Carlo Methods

Michel Caffarel , Anthony Scemama

HPC Magazine, 2013

Article dans une revue hal-01539070v1

Les supercalculateurs décryptent la chimie du vivant

Michel Caffarel , Anthony Scemama

La Recherche, 2012, 469, pp.24-25

Article dans une revue hal-00876667v1
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Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A New Tool for Chemical Interpretation

Anthony Scemama , Michel Caffarel , Robin Chaudret , Jean-Philip Piquemal

Journal of Chemical Theory and Computation, 2011, 7 (3), pp.618-624. ⟨10.1021/ct1005938⟩

Article dans une revue hal-00874618v1
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Spin-driven activation of dioxygen in various metalloenzymes and their inspired models.

Aurelien de La Lande , Dennis R Salahub , Jacques Maddaluno , Anthony Scemama , Julien Pilme et al.

Journal of Computational Chemistry, 2011, 32 (6), pp.1178-1182. ⟨10.1002/jcc.21698⟩

Article dans une revue istex hal-00992047v1
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On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study

J. I. Amaro-Estrada , Anthony Scemama , Michel Caffarel , Alejandro Ramirez-Solis

The Journal of Chemical Physics, 2011, 135 (10), pp.104311/1-104311/7. ⟨10.1063/1.3635403⟩

Article dans une revue hal-00875418v1
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Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction

Mathias Rapacioli , Fernand Spiegelman , Anthony Scemama , André Mirtschink

Journal of Chemical Theory and Computation, 2011, 7 (1), pp.44-55. ⟨10.1021/ct100412f⟩

Article dans une revue hal-00844617v1
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The lithium-thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry

Michel Caffarel , Anthony Scemama , Alejandro Ramírez-Solís

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.275-287. ⟨10.1007/s00214-009-0713-y⟩

Article dans une revue istex hal-00874606v1
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Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods

Fabienne Alary , Jean-Louis Heully , Anthony Scemama , Bénédicte Garreau-de Bonneval , Kathleen Moineau-Chane Ching et al.

Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.243-255. ⟨10.1007/s00214-009-0679-9⟩

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A theoretical study of linear beryllium chains: full configuration interaction.

Valentina Vetere , Antonio Monari , Anthony Scemama , Gian Luigi Bendazzoli , Stefano Evangelisti

The Journal of Chemical Physics, 2009, 130 (2), pp.024301. ⟨10.1063/1.3054709⟩

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Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function.

Michel Caffarel , Anthony Scemama , Alejandro Ramírez-Solís

Journal of Physical Chemistry A, 2009, 113 (31), pp.9014-21. ⟨10.1021/jp902028g⟩

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Energies, stability and structure properties of radicals derived from organic sulfides containing an acetyl group after the *OH attack: ab initio and DFT calculations vs experiment.

Jacqueline Bergès , Nicolas Varmenot , Anthony Scemama , Zohreh Abedinzadeh , Krzysztof Bobrowski

Journal of Physical Chemistry A, 2008, 112 (30), pp.7015-26. ⟨10.1021/jp711944v⟩

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Multireference quantum Monte Carlo study of the O4 molecule.

Michel Caffarel , Ramón Hernández-Lamoneda , Anthony Scemama , Alejandro Ramírez-Solís

Physical Review Letters, 2007, 99 (15), pp.153001-153004. ⟨10.1103/PhysRevLett.99.153001⟩

Article dans une revue hal-00875614v1
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Maximum probability domains from Quantum Monte Carlo Calculations

Anthony Scemama , Michel Caffarel , Andreas Savin

Journal of Computational Chemistry, 2007, 28 (1), pp.442-54. ⟨10.1002/jcc.20526⟩

Article dans une revue istex hal-00875618v1
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Improved Monte Carlo estimators for the one-body density.

Roland Assaraf , Michel Caffarel , Anthony Scemama

Physical Review E : Statistical, Nonlinear, and Soft Matter Physics [2001-2015], 2007, 75 (3 Pt 2), pp.035701. ⟨10.1103/PhysRevE.75.035701⟩

Article dans une revue hal-00875613v1
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Simple and efficient approach to the optimization of correlated wave functions

Anthony Scemama , Claudia Filippi

Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2006, 73, pp.241101(R)

Article dans une revue hal-00180167v1
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An efficient sampling algorithm for variational Monte Carlo.

Anthony Scemama , Tony Lelièvre , Gabriel Stoltz , Eric Cancès , Michel Caffarel

The Journal of Chemical Physics, 2006, 125 (11), pp.114105. ⟨10.1063/1.2354490⟩

Article dans une revue hal-00875620v1
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Investigating the volume maximizing the probability of finding ν electrons from variational monte carlo data

Anthony Scemama

Journal of Theoretical and Computational Chemistry, 2005, 04 (02), pp.397-409. ⟨10.1142/S0219633605001581⟩

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Spectral, Kinetic, and Theoretical Studies of Sulfur-Centered Reactive Intermediates Derived from Thioethers Containing an Acetyl Group

Nicolas Varmenot , Jacqueline Bergès , Zohreh Abedinzadeh , Anthony Scemama , Grazyna Strzelczak et al.

Journal of Physical Chemistry A, 2004, 108 (30), pp.6331--6346. ⟨10.1021/jp031159b⟩

Article dans une revue istex hal-01539076v1
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Electron pair localization function: A practical tool to visualize electron localization in molecules from quantum Monte Carlo data

Anthony Scemama , Patrick Chaquin , Michel Caffarel

The Journal of Chemical Physics, 2004, 121 (4), pp.1725-1735. ⟨10.1063/1.1765098⟩

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Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations

Patrick Chaquin , Anthony Scemama

Chemical Physics Letters, 2004, 394 (4-6), pp.244--249. ⟨10.1016/j.cplett.2004.06.106⟩

Article dans une revue istex hal-01539077v1

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds

Anthony Scemama , Patrick Chaquin , Marie-Claire Gazeau , Yves Bénilan

Journal of Physical Chemistry A, 2002, 106 (15), pp.3828--3837. ⟨10.1021/jp013043q⟩

Article dans une revue istex hal-01539079v1
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Semi-empirical calculation of electronic absorption wavelengths of polyynes, monocyano- and dicyanopolyynes. Predictions for long chain compounds and carbon allotrope carbyne

Anthony Scemama , Patrick Chaquin , Marie-Claire Gazeau , Yves Bénilan

Chemical Physics Letters, 2002, 361 (5-6), pp.520--524. ⟨10.1016/S0009-2614(02)00988-0⟩

Article dans une revue hal-01539078v1

IR and UV spectroscopic data for polyynes: predictions for long carbon chain compounds in Titan's atmosphere

Véronique Vuitton , Anthony Scemama , Marie-Claire Gazeau , Patrick Chaquin , Yves Bénilan

Advances in Space Research, 2001, 27 (2), pp.283--288. ⟨10.1016/S0273-1177(01)00059-X⟩

Article dans une revue istex hal-01539080v1

Porting codes to GPUs

Anthony Scemama

Prospect Meeting 2025: “Means of calculation”, Themosia, Nov 2025, Marseille, France

Communication dans un congrès hal-05380968v1

TREXIO: an open-source file format and library for quantum chemical data

Anthony Scemama

Reusable libraries in quantum chemistry 2025, Susi Lehtola; Dage Sundholm; Antti Karttunen; Stefan Taubert, Jun 2025, Majvik, Finland

Communication dans un congrès hal-05136985v1

Selected configuration interaction using a transcorrelated Hamiltonian

Abdallah Ammar , Yann Damour , Emmanuel Giner , Pierre-Francois Loos , Anthony Scemama

Journées Théorie, Modélisation et Simulations - JTMS 2024, Division de Chimie Physique (SCF et SFP); ThéMoSiA, Oct 2024, Toulouse, France

Communication dans un congrès hal-04728651v1

Developing libraries to increase performance, interoperability and reproducibility

Anthony Scemama

Theory Days, Laboratoire de Physique Theorique, Nov 2024, Toulouse, France

Communication dans un congrès hal-04815715v1

QMCkl: A Unified Approach to Accelerating Quantum Monte Carlo Codes

Anthony Scemama

TREX Symposium: Bridging Quantum Monte Carlo and High-Performance Simulations (TREX Symposium 2024), TREX, Feb 2024, Esch-sur-Alzette, Luxembourg. ⟨10.5281/zenodo.10622933⟩

Communication dans un congrès hal-04700066v1

The TREXIO file format and library

Anthony Scemama

Emerging excited-state methods in electronic structure, ERC PTEROSOR, Apr 2023, Toulouse, France. ⟨10.5281/zenodo.7804737⟩

Communication dans un congrès hal-04700074v1

QCaml: Chimie quantique avec OCaml

Anthony Scemama

3rd OCaml Meetup, OCaml Pro, Jun 2023, Toulouse, France

Communication dans un congrès hal-04700071v1

Utilisation d'OCaml dans le contexte du HPC

Anthony Scemama

2nd OCaml Meetup, OCaml Pro, Jan 2023, Toulouse, France

Communication dans un congrès hal-04700080v1

The TREXIO file format and library

Anthony Scemama

10th OpenMolcas Developers' Workshop, Jun 2022, Online, France. ⟨10.5281/zenodo.6624127⟩

Communication dans un congrès hal-04700082v1

Diffusion Monte Carlo with range-separated DFT/CIPSI trial wave functions

Anthony Scemama , Emmanuel Giner , Anouar Benali , Pierre-Francois Loos , Michel Caffarel

Pacifichem 2021, Dec 2021, Online, France. ⟨10.5281/zenodo.5792161⟩

Communication dans un congrès hal-04700085v1

Guidelines for improving the performance of computer programs

Anthony Scemama

Seminaire de l'Institut Chimie Radicalaire & Centre de Calcul Intensif Aix-Marseille, Apr 2021, Marseille, France. ⟨10.5281/zenodo.4696165⟩

Communication dans un congrès hal-03200293v1

TREX: an innovative view of HPC usage applied to QMC simulations

Anthony Scemama , Pablo de Oliveira Castro , Cédric Valensi , William Jalby

International Supercomputing Conference, Jul 2021, Online, France. ⟨10.5281/zenodo.5061984⟩

Communication dans un congrès hal-04700090v1

Libraries developed in the TREX CoE

Anthony Scemama

Seminaire au laboratoire STORM, INRIA, Oct 2021, Bordeaux, France

Communication dans un congrès hal-04700087v1

Library development within TREX

Anthony Scemama

Seminar in the Grüneis group, Apr 2021, Vienna, Austria. ⟨10.5281/zenodo.4708403⟩

Communication dans un congrès hal-04700095v1

Software development strategy in the TREX Center of Excellence

Anthony Scemama , Claudia Filippi

The importance of being H.P.C. Earnest, CECAM, Jun 2020, Online, Switzerland. ⟨10.5281/zenodo.4321301⟩

Communication dans un congrès hal-04700111v1

A quantum chemistry calculation distributed among computing facilities with Quantum Package

Anthony Scemama , Patrick Bousquet-Melou , Marie-Sophie Cabot , Nicolas Renon

Journées Calcul Données (JCAD) 2019, Oct 2020, Toulouse, France

Communication dans un congrès hal-03065465v1

Important aglorithms for CIPSI

Anthony Scemama , Emmanuel Giner , Pierre-Francois Loos

Special many-body discussion, GDR NBody, Dec 2020, Online, France. ⟨10.5281/zenodo.4321272⟩

Communication dans un congrès hal-04700104v2

Extreme accuracy for benchmark systems

Anthony Scemama , Pierre-Francois Loos , Michel Caffarel

CECAM Workshop Microscopic simulations: forecasting the next two decades,, CECAM, Apr 2019, Toulouse, France

Communication dans un congrès hal-04700259v1

Some applications of dressing to configuration interaction matrices

Anthony Scemama

Computation and understanding in molecular science, Sep 2019, Toulouse, France

Communication dans un congrès hal-04700119v1

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Anthony Scemama

Rencontres Prospectives RFCT 2019 : "Modélisations multi-échelle", RFCT, Jun 2019, Nantes, France

Communication dans un congrès hal-04700125v1
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Pre-exascale Architectures: OpenPOWER Performance and Usability Assessment for French Scientific Community

Gabriel Hautreux , Alfredo Buttari , Arnaud Beck , Victor Cameo , Dimitri Lecas et al.

ISC 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 Library

Anthony Scemama , Antonio Monari , Celestino Angeli , Stefano Borini , Stefano Evangelisti et al.

International 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 istex hal-00957993v1
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What is the Number of Electrons in a Spatial Domain?

Anthony Scemama , Andreas Savin

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 basis

Vijay Gopal Chilkuri , Thomas Applencourt , Kevin Gasperich , Pierre-Francois Loos , Anthony Scemama

Monika 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 Orbitals

Pierre-Francois Loos , Anthony Scemama , Michel Caffarel

Lorenzo Ugo Ancarani; Philip E. Hoggan. State of The Art of Molecular Electronic Structure Computations: Correlation Methods, Basis Sets and More, 79, Elsevier, pp.113-132, 2019, Advances in Quantum Chemistry, 978-0-12-816174-6. ⟨10.1016/bs.aiq.2019.03.003⟩

Chapitre d'ouvrage hal-02022709v1
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Using CIPSI nodes in diffusion Monte Carlo

Michel Caffarel , Thomas Applencourt , Emmanuel Giner , Anthony Scemama

Recent 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 beyond

Anthony Scemama , Michel Caffarel , Emmanuel Oseret , William Jalby

High 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 istex hal-00875637v1
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Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid

Antonio Monari , Anthony Scemama , Michel Caffarel

Remote 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 istex hal-00875641v1
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IRPF90

Anthony Scemama

[Research Report] CNRS; Université Paul Sabatier (Toulouse 3). 2018

Rapport (rapport de recherche) hal-02462160v1
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An efficient implementation of Slater-Condon rules

Anthony Scemama , Emmanuel Giner

[Research Report] UMR 5626, Laboratoire de Chimie et Physique Quantiques. 2013

Rapport (rapport de recherche) hal-01539072v1
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IRPF90: a programming environment for high performance computing

Anthony Scemama

[Research Report] CNRS; Université Paul Sabatier - Toulouse (France). 2009

Rapport (rapport de recherche) hal-01539073v1
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Corrélation électronique et parallélisme à grande échelle

Anthony Scemama

Chimie théorique et/ou physique. Université Paul Sabatier - Toulouse III, 2017

HDR tel-01612872v1