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hal-01945031v1  Journal articles
Pierre-Francois LoosMartial Boggio-PasquaAnthony ScemamaMichel CaffarelDenis Jacquemin. Reference Energies for Double Excitations
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (3), pp.1939-1956. ⟨10.1021/acs.jctc.8b01205⟩
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hal-01858534v1  Journal articles
Yann GarnironAnthony ScemamaEmmanuel GinerMichel CaffarelPierre-Francois Loos. Selected configuration interaction dressed by perturbation
Journal of Chemical Physics, American Institute of Physics, 2018, 149 (6), pp.064103. ⟨10.1063/1.5044503⟩
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hal-00875620v1  Journal articles
Anthony ScemamaTony LelièvreGabriel StoltzEric CancèsMichel Caffarel. An efficient sampling algorithm for variational Monte Carlo.
Journal of Chemical Physics, American Institute of Physics, 2006, 125 (11), pp.114105. ⟨10.1063/1.2354490⟩
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hal-01679416v1  Journal articles
Anthony ScemamaYann GarnironMichel CaffarelPierre-Francois Loos. Deterministic construction of nodal surfaces within quantum Monte Carlo: the case of FeS
Journal of Chemical Theory and Computation, American Chemical Society, 2018, 14 (3), pp.1395-1402. ⟨10.1021/acs.jctc.7b01250⟩
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hal-01121736v1  Journal articles
Anthony ScemamaThomas ApplencourtEmmanuel GinerMichel Caffarel. Accurate nonrelativistic ground-state energies of 3d transition metal atoms
Journal of Chemical Physics, American Institute of Physics, 2014, 141 (24), pp.244110. ⟨10.1063/1.4903985⟩
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hal-00550057v1  Book sections
Julien ToulouseMichel CaffarelPeter ReinhardtPhilip HogganC. J. Umrigar. Quantum Monte Carlo calculations of electronic excitation energies: the case of the singlet n to pi* (CO) transition in acrolein
P. E. Hoggan, J. Maruani, P. Piecuch, G. Delgado-Barrio and E. J. Brandas. Advances in the Theory of Quantum Systems in Chemistry and Physics, Springer, pp.343-351, 2011, Progress in Theoretical Chemistry and Physics, Vol. 22, ⟨10.1007/978-94-007-2076-3⟩
hal-02022709v1  Book sections
Pierre-Francois LoosAnthony ScemamaMichel Caffarel. Self-Consistent Electron-Nucleus Cusp Correction for Molecular Orbitals
Lorenzo 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⟩
hal-01165464v1  Journal articles
Srimanta PakhiraBenjamin LengelingOlayinka Olatunji-OjoMichel CaffarelMichael Frenklach et al.  A Quantum Monte Carlo Study of the Reactions of CH with Acrolein
Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (18), pp.4214-4223. ⟨10.1021/acs.jpca.5b00919⟩
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hal-00875641v1  Book sections
Antonio MonariAnthony ScemamaMichel Caffarel. Large-Scale Quantum Monte Carlo Electronic Structure Calculations on the EGEE Grid
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⟩
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hal-00875637v1  Book sections
Anthony ScemamaMichel CaffarelEmmanuel OseretWilliam Jalby. QMC=Chem: A Quantum Monte Carlo Program for Large-Scale Simulations in Chemistry at the Petascale Level and beyond
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⟩
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hal-01539071v1  Journal articles
Michel CaffarelAnthony Scemama. Simulations en Chimie : Les bénéfices des méthodes Monte-Carlo Quantique
High-Performance Computing Magazine, HPC Médias, 2013, 6, pp.46-52
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hal-01539067v1  Book sections
Michel CaffarelThomas ApplencourtEmmanuel GinerAnthony Scemama. Using CIPSI nodes in diffusion Monte Carlo
Recent Progress in Quantum Monte Carlo, 1234, ACS Publications, pp.15-46, 2016, 9780841231795. ⟨10.1021/bk-2016-1234.ch002⟩
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hal-02045595v1  Journal articles
Yann GarnironThomas ApplencourtKevin GasperichAnouar BenaliAnthony Ferté et al.  Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩