Emmanuel Giner

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Publications

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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
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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
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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. Lévêque et al.

The Journal of Chemical Physics, 2024, 160 (10), ⟨10.1063/5.0182498⟩

Article dans une revue hal-04501240v1
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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
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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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A density-fitting implementation of the density-based basis-set correction method

Andreas Hesselmann , Emmanuel Giner , Peter Reinhardt , Peter Knowles , Hans-Joachim Werner et al.

Journal of Computational Chemistry, In press, ⟨10.1002/jcc.27325⟩

Article dans une revue hal-04210752v2
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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
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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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Overlap-ADAPT-VQE: Practical Quantum Chemistry on Quantum Computers via Overlap-Guided Compact Ansätze

César Feniou , Muhammad Hassan , Diata Traoré , Emmanuel Giner , Yvon Maday et al.

Communications Physics, 2023, 6 (1), pp.192. ⟨10.1038/s42005-023-01312-y⟩

Article dans une revue hal-03955111v1
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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
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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
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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
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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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A missing link in the nitrogen-rich organic chain on Titan

Nathalie Carrasco , Jérémy Bourgalais , Ludovic Vettier , Pascal Pernot , Emmanuel Giner et al.

Astronomy & Astrophysics - A&A, 2022, 663, pp.A165. ⟨10.1051/0004-6361/202141025⟩

Article dans une revue insu-03656058v3
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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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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
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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
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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
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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
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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
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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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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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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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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
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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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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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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
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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
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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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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 Savin et al.

The Journal of Chemical Physics, 2018, 149, pp.194301. ⟨10.1063/1.5052714⟩

Article dans une revue hal-01865504v1

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
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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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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
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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
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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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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
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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
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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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Metal-ligand delocalization and spin density in the CuCl<sub>2</sub> and [CuCl<sub>4</sub>]<sup>2-</sup> 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
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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
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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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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