Emmanuel Giner

Publications

Article dans une revue (50)

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
Prediction of the aqueous redox properties of functionalized quinones using a new QM/MM variational formulation Maxime Labat,Guillaume Jeanmairet,Emmanuel Giner Journal of Chemical Theory and Computation, 2025, ⟨10.1021/acs.jctc.5c00976⟩ Article dans une revue hal-05374802v1
Production of positronium chloride: A study of the charge exchange reaction between Ps and Cl− K. Lévêque-Simon,A. Camper,R. Taïeb,Jérémie Caillat,C. Lévêqueet al. The Journal of Chemical Physics, 2024, 160 (10), ⟨10.1063/5.0182498⟩ Article dans une revue hal-04501240v1
Coupling molecular density functional theory with converged selected configuration interaction methods to study excited states in aqueous solution Maxime Labat,Emmanuel Giner,Guillaume Jeanmairet The Journal of Chemical Physics, 2024, 161 (1), pp.014113. ⟨10.1063/5.0213426⟩ Article dans une revue hal-04760563v1
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method Diata Traore,Julien Toulouse,Emmanuel Giner Faraday Discussions, 2024, ⟨10.1039/D4FD00033A⟩ Article dans une revue hal-04475187v2
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
A density-fitting implementation of the density-based basis-set correction method Andreas Hesselmann,Emmanuel Giner,Peter Reinhardt,Peter Knowles,Hans-Joachim Werneret al. Journal of Computational Chemistry, In press, ⟨10.1002/jcc.27325⟩ Article dans une revue hal-04210752v2
Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states Anthony Ferté,Emmanuel Giner,Richard Taïeb,Stéphane Carniato The Journal of Chemical Physics, 2023, 159 (14), pp.144104. ⟨10.1063/5.0159493⟩ Article dans une revue hal-04295351v1
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
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
Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze César Feniou,Muhammad Hassan,Diata Traoré,Emmanuel Giner,Yvon Madayet al. Communications Physics, 2023, 6 (1), pp.192. ⟨10.1038/s42005-023-01312-y⟩ Article dans une revue hal-03955111v1
Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies Diata Traore,Emmanuel Giner,Julien Toulouse The Journal of Chemical Physics, 2023, 158, pp.234107. ⟨10.1063/5.0156317⟩ Article dans une revue hal-04107625v1
Basis-set correction for coupled-cluster estimation of dipole moments Diata Traore,Julien Toulouse,Emmanuel Giner The Journal of Chemical Physics, 2022, 156 (17), ⟨10.1063/5.0087794⟩ Article dans une revue hal-03588392v2
Basis-set correction based on density-functional theory: Rigorous framework for a one-dimensional model Diata Traore,Emmanuel Giner,Julien Toulouse The Journal of Chemical Physics, 2022, 156, pp.044113. ⟨10.1063/5.0076128⟩ Article dans une revue hal-03391682v3
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
A missing link in the nitrogen-rich organic chain on Titan Nathalie Carrasco,Jérémy Bourgalais,Ludovic Vettier,Pascal Pernot,Emmanuel Gineret al. Astronomy & Astrophysics - A&A, 2022, 663, pp.A165. ⟨10.1051/0004-6361/202141025⟩ Article dans une revue insu-03656058v3
Performance of a one-parameter correlation factor for transcorrelation: study on a series of second row atomic and molecular systems Werner Dobrautz,Aron Cohen,Ali Alavi,Emmanuel Giner The Journal of Chemical Physics, 2022, 156 (23), pp.234108. ⟨10.1063/5.0088981⟩ Article dans une revue hal-03708604v1
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments? Emmanuel Giner,Diata Traore,Barthélemy Pradines,Julien Toulouse The Journal of Chemical Physics, 2022, 155, pp.044109 Article dans une revue hal-03234580v1
Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections Yuan Yao,Emmanuel Giner,Tyler Anderson,Julien Toulouse,C. Umrigar The Journal of Chemical Physics, 2021, 155 (20), pp.204104. ⟨10.1063/5.0072296⟩ Article dans une revue hal-03453822v1
A new form of transcorrelated Hamiltonian inspired by range-separated DFT Emmanuel Giner The Journal of Chemical Physics, 2021, 154 (8), ⟨10.1063/5.0044683⟩ Article dans une revue hal-03118407v2
Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method Yuan Yao,Emmanuel Giner,Junhao Li,Julien Toulouse,C. J Umrigar The Journal of Chemical Physics, 2020, 153 (12), pp.124117. ⟨10.1063/5.0018577⟩ Article dans une revue hal-02991165v1
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
Relativistic short-range exchange energy functionals beyond the local-density approximation Julien Paquier,Emmanuel Giner,Julien Toulouse The Journal of Chemical Physics, In press Article dans une revue hal-02480263v2
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
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
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
Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density Anthony Ferté,Emmanuel Giner,Julien Toulouse The Journal of Chemical Physics, In press Article dans une revue hal-01990358v1
Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu$^{2+}$ complexes Emmanuel Giner,David P Tew,Yann Garniron,Ali Alavi Journal of Chemical Theory and Computation, 2018, 14 (12), pp.6240-6252. ⟨10.1021/acs.jctc.8b00591⟩ Article dans une revue hal-01974058v1
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
Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach Emmanuel Giner,Barthélémy Pradines,Anthony Ferté,Roland Assaraf,Andreas Savinet al. The Journal of Chemical Physics, 2018, 149, pp.194301. ⟨10.1063/1.5052714⟩ Article dans une revue hal-01865504v1
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
Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes Lorenzo Tenti,Emmanuel Giner,Jean-Paul Malrieu,Celestino Angeli Computational and Theoretical Chemistry, 2017, 1116, pp.102-111. ⟨10.1016/j.comptc.2017.01.021⟩ Article dans une revue hal-01620056v1
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
Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory Emmanuel Giner,Lorenzo Tenti,Celestino Angeli,Nicolas Ferré Journal of Chemical Theory and Computation, 2017, 13 (2), pp.475 - 487. ⟨10.1021/acs.jctc.6b00827⟩ Article dans une revue hal-01774487v1
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
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
Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal Emmanuel Giner,Celestino Angeli The Journal of Chemical Physics, 2016, 144 (10), pp.104104. ⟨10.1063/1.4943187⟩ Article dans une revue hal-05443756v1
Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions Emmanuel Giner,Roland Assaraf,Julien Toulouse Molecular Physics, 2016, 114, pp.910. ⟨10.1080/00268976.2016.1149630⟩ Article dans une revue hal-01260326v1
The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function Emmanuel Giner,Lorenzo Tenti,Celestino Angeli,Jean-Paul Malrieu The Journal of Chemical Physics, 2016, 145 (12), pp.124114. ⟨10.1063/1.4963018⟩ Article dans une revue hal-01401590v1
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
Metal-ligand delocalization and spin density in the CuCl&lt;sub&gt;2&lt;/sub&gt; and [CuCl&lt;sub&gt;4&lt;/sub&gt;]&lt;sup&gt;2-&lt;/sup&gt; molecules: Some insights from wave function theory Emmanuel Giner,Celestino Angeli The Journal of Chemical Physics, 2015, 143 (12), pp.124305. ⟨10.1063/1.4931639⟩ Article dans une revue hal-05443725v1
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
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
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
Full-configuration-interaction study of the metal-insulator transition in model systems: Peierls dimerization in H n rings and chains Emmanuel Giner,Gian Luigi Bendazzoli,Stefano Evangelisti,Antonio Monari The Journal of Chemical Physics, 2013, 138 (7), pp.074315/1-074315/8. ⟨10.1063/1.4792197⟩ Article dans une revue hal-00874125v1