Anthony Scemama Ingénieur de recherche au Laboratoire de Chimie et Physique Quantiques, Toulouse

Identifiants chercheurs

IdHAL :

anthony-scemama

ORCID :

0000-0003-4955-7136

IdRef :

089017005

arXiv :

scemama_a_1

Présentation

Publications

Article dans une revue (93)

Electron-Induced Fragmentation Dynamics of 1-Methylpyrene (&lt;i&gt;C&lt;sub&gt;17&lt;/sub&gt;H&lt;sub&gt;12&lt;/sub&gt;&lt;/i&gt;) Dications and Trications: &lt;i&gt;C&lt;sub&gt;2&lt;/sub&gt;H$_x^{q+}$&lt;/i&gt; Release Pathways Eszter Dudás,Mathias Rapacioli,Patrick Moretto-Capelle,Anthony Scemama,Jean-Philippe Champeaux Journal of Physical Chemistry A, 2026, 130 (11), pp.2338-2349. ⟨10.1021/acs.jpca.5c08076⟩ Article dans une revue hal-05518458v1
QMCkl: A Kernel Library for Quantum Monte Carlo Applications Emiel Slootman,Vijay Gopal Chilkuri,Aurelien Delval,Max Hoffer,Tommaso Gorniet al. The Journal of Chemical Physics, 2026, 164 (11), ⟨10.1063/5.0316155⟩ Article dans une revue hal-05425364v1
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
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
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 Cafarelliet al. Physical Chemistry Chemical Physics, 2025, 27 (39), pp.21244-21252. ⟨10.1039/d5cp01613d⟩ Article dans une revue hal-05141321v1
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. Andersonet al. The Journal of Chemical Physics, 2025, 163, pp.104110. ⟨10.1063/5.0272974⟩ Article dans une revue hal-05039409v1
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
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
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
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
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
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
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 Scemamaet al. The Journal of Chemical Physics, 2024, 161 (16), ⟨10.1063/5.0225596⟩ Article dans une revue hal-04624474v1
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
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
TREXIO: A File Format and Library for Quantum Chemistry Evgeny Posenitskiy,Vijay Gopal Chilkuri,Abdallah Ammar,Michał Hapka,Katarzyna Pernalet al. The Journal of Chemical Physics, 2023, 158 (17), ⟨10.1063/5.0148161⟩ Article dans une revue hal-04011588v2
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
Diffusion Monte Carlo using domains in configuration space Roland Assaraf,Emmanuel Giner,Vijay Gopal Chilkuri,Pierre-Francois Loos,Anthony Scemamaet al. Physical Review B, 2023, 107 (3), pp.035130. ⟨10.1103/PhysRevB.107.035130⟩ Article dans une revue hal-03826402v1
Ground-and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality Yann Damour,Raúl Quintero-Monsebaiz,Michel Caffarel,Denis Jacquemin,Fábris Kossoskiet al. Journal of Chemical Theory and Computation, 2023, 19 (1), pp.221-234. ⟨10.1021/acs.jctc.2c01111⟩ Article dans une revue hal-03844802v1
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
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
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
A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities Haihan Zhou,Anthony Scemama,Guangming Wang,Abdulgani Annaberdiyev,Benjamin Kincaidet al. Chemical Physics, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩ Article dans une revue hal-03354453v1
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
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
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
QUESTDB: a database of highly-accurate excitation energies for the electronic structure community Mickaël Veril,Anthony Scemama,Michel Caffarel,Filippo Lipparini,Martial Boggio-Pasquaet al. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021, 11 (5), pp.e1517. ⟨10.1002/wcms.1517⟩ Article dans une revue hal-03032753v1
Accurate full configuration interaction correlation energy estimates for five- and six-membered rings Yann Damour,Mickaël Veril,Fábris Kossoski,Michel Caffarel,Denis Jacqueminet al. The Journal of Chemical Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩ Article dans une revue hal-03315299v1
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
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
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
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
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
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
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
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
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
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
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
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 Luoet al. The Journal of Chemical Physics, 2020, 153 (18), pp.184111. ⟨10.1063/5.0021036⟩ Article dans une revue hal-02919658v1
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs Yann Garniron,Thomas Applencourt,Kevin Gasperich,Anouar Benali,Anthony Fertéet al. Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩ Article dans une revue hal-02045595v1
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
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
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
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
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
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
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
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
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
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks Pierre-Francois Loos,Anthony Scemama,Aymeric Blondel,Yann Garniron,Michel Caffarelet al. Journal of Chemical Theory and Computation, 2018, 14 (8), pp.4360 - 4379. ⟨10.1021/acs.jctc.8b00406⟩ Article dans une revue hal-01858532v1
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
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
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
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
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
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
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
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
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 Rampinoet al. Journal of Computational Chemistry, 2014, 35 (8), pp.611-621. ⟨10.1002/jcc.23492⟩ Article dans une revue istex hal-03974789v1
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
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
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
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
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
Simulations en chimie : l'approche Monte-Carlo quantique Michel Caffarel,Anthony Scemama HPC magazine, 2013, pp.P. 44 Article dans une revue hal-00876862v1
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
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
Un million d'atomes en chimie quantique Anthony Scemama,Mathias Rapacioli,Nicolas Renon High-Performance Computing Magazine, 2013 Article dans une revue hal-01539069v1
Les supercalculateurs décryptent la chimie du vivant Michel Caffarel,Anthony Scemama La Recherche, 2012, 469, pp.24-25 Article dans une revue hal-00876667v1
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
Spin-driven activation of dioxygen in various metalloenzymes and their inspired models. Aurelien de La Lande,Dennis R Salahub,Jacques Maddaluno,Anthony Scemama,Julien Pilmeet al. Journal of Computational Chemistry, 2011, 32 (6), pp.1178-1182. ⟨10.1002/jcc.21698⟩ Article dans une revue istex hal-00992047v1
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
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
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
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 Chinget al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2010, 126 (3-4), pp.243-255. ⟨10.1007/s00214-009-0679-9⟩ Article dans une revue hal-00834777v1
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⟩ Article dans une revue hal-00875603v1
Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) &lt;==&gt; 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⟩ Article dans une revue hal-00875602v1
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⟩ Article dans une revue istex hal-00875617v1
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
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
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
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
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
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⟩ Article dans une revue hal-02457724v1
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 Strzelczaket al. Journal of Physical Chemistry A, 2004, 108 (30), pp.6331--6346. ⟨10.1021/jp031159b⟩ Article dans une revue istex hal-01539076v1
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⟩ Article dans une revue hal-00875621v1
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
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

Communication dans un congrès (22)

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
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
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
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
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
Libraries developed in the TREX CoE Anthony Scemama Seminaire au laboratoire STORM, INRIA, Oct 2021, Bordeaux, France Communication dans un congrès hal-04700087v1
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
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
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
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
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
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
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
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
Pre-exascale Architectures: OpenPOWER Performance and Usability Assessment for French Scientific Community Gabriel Hautreux,Alfredo Buttari,Arnaud Beck,Victor Cameo,Dimitri Lecaset 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
Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library Anthony Scemama,Antonio Monari,Celestino Angeli,Stefano Borini,Stefano Evangelistiet 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

Ouvrages (1)

Q5Cost format and library: a tutorial about the common format for quantum chemistry interoperability Antonio Monari,Anthony Scemama,Stefano Evangelisti,Elda Rossi Laganà, Antonio. ICTP, 24, pp.103-124, 2008, Lecture notes, 929500342X Ouvrages hal-01539074v1

Chapitre d'ouvrage (6)

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
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
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
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
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
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

Autre publication scientifique (1)

A few aspects of QMC for molecules Michel Caffarel,Roland Assaraf,Anatole Khelif,Anthony Scemama,Alejandro Ramirez-Solis 2006, pp.7 Autre publication scientifique hal-01539075v1

Pré-publication, Document de travail (3)

Go Green: Selected Configuration Interaction as a More Sustainable Alternative for High Accuracy Pierre-Francois Loos,Yann Damour,Abdallah Ammar,Michel Caffarel,Fábris Kossoskiet al. 2024 Pré-publication, Document de travail hal-04470263v1
What can’t CIPSI do? Pierre-Francois Loos,Anthony Scemama,Emmanuel Giner 2020 Pré-publication, Document de travail hal-03074895v1
Efficient Monte Carlo Calculations of the One-Body Density Roland Assaraf,Michel Caffarel,Anthony Scemama 2006 Pré-publication, Document de travail hal-00107403v1

Rapport (3)

IRPF90 Anthony Scemama [Research Report] CNRS; Université Paul Sabatier (Toulouse 3). 2018 Rapport (rapport de recherche) hal-02462160v1
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
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

Thèse (1)

Réactivité en milieu atmosphérique et analyse Monte Carlo quantique de la localisation électronique Anthony Scemama Autre. Université Pierre et Marie Curie - Paris VI, 2004. Français. ⟨NNT : ⟩ Thèse tel-00518025v1

HDR (1)

Corrélation électronique et parallélisme à grande échelle Anthony Scemama Chimie théorique et/ou physique. Université Paul Sabatier - Toulouse III, 2017 HDR tel-01612872v1