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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
Article dans une revue
hal-05374802
v1
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Compactification of Determinant Expansions via Transcorrelation
Abdallah Ammar
,
Anthony Scemama
,
Pierre-François Loos
,
Emmanuel Giner
Article dans une revue
hal-04570296
v1
|
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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
Article dans une revue
hal-04475187
v2
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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.
Article dans une revue
hal-04210752
v2
|
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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.
Article dans une revue
hal-04501240
v1
|
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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
Article dans une revue
hal-04760563
v1
|
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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
Article dans une revue
hal-04020133
v1
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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.
Article dans une revue
hal-03826402
v1
|
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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
Article dans une revue
hal-04107625
v1
|
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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.
Article dans une revue
hal-03955111
v1
|
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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
Article dans une revue
hal-04295351
v1
|
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Optimization of large determinant expansions in quantum Monte Carlo
Abdallah Ammar
,
Emmanuel Giner
,
Anthony Scemama
Article dans une revue
hal-03716808
v1
|
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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
Article dans une revue
hal-03391682
v3
|
|
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Extension of selected configuration interaction for transcorrelated methods
Abdallah Ammar
,
Anthony Scemama
,
Emmanuel Giner
Article dans une revue
hal-03720867
v1
|
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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.
Article dans une revue
insu-03656058
v3
|
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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-03234580
v1
|
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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
Article dans une revue
hal-03708604
v1
|
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Basis-set correction for coupled-cluster estimation of dipole moments
Diata Traore
,
Julien Toulouse
,
Emmanuel Giner
Article dans une revue
hal-03588392
v2
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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
Article dans une revue
hal-03453822
v1
|
|
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A new form of transcorrelated Hamiltonian inspired by range-separated DFT
Emmanuel Giner
Article dans une revue
hal-03118407
v2
|
|
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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
Article dans une revue
hal-02921286
v1
|
|
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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-02480263
v2
|
|
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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
Article dans une revue
hal-02458920
v2
|
|
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Density-Based Basis-Set Incompleteness Correction for GW Methods
Pierre-François Loos
,
Barthélémy Pradines
,
Anthony Scemama
,
Emmanuel Giner
,
Julien Toulouse
Article dans une revue
hal-02346969
v1
|
|
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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
Article dans une revue
hal-02991165
v1
|
|
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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.
Article dans une revue
hal-02045595
v1
|
|
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Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner
,
Anthony Scemama
,
Julien Toulouse
,
Pierre-Francois Loos
Article dans une revue
hal-02289341
v2
|
|
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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
Article dans une revue
hal-02153216
v1
|
|
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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-01990358
v1
|
|
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Selected configuration interaction dressed by perturbation
Yann Garniron
,
Anthony Scemama
,
Emmanuel Giner
,
Michel Caffarel
,
Pierre-François Loos
Article dans une revue
hal-01858534
v1
|
|
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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.
Article dans une revue
hal-01865504
v1
|
|
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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
Article dans une revue
hal-01974058
v1
|
|
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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
Article dans une revue
hal-01522756
v1
|
|
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Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes
Lorenzo Tenti
,
Emmanuel Giner
,
Jean-Paul Malrieu
,
Celestino Angeli
Article dans une revue
hal-01620056
v1
|
|
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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
Article dans une revue
hal-01539065
v1
|
|
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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
Article dans une revue
hal-01774487
v1
|
|
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Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Emmanuel Giner
,
Celestino Angeli
,
Anthony Scemama
,
Jean-Paul Malrieu
Article dans une revue
hal-01539066
v1
|
|
|
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
Article dans une revue
hal-01401590
v1
|
|
|
Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions
Emmanuel Giner
,
Roland Assaraf
,
Julien Toulouse
Article dans une revue
hal-01260326
v1
|
|
|
A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism
Emmanuel Giner
,
Grégoire David
,
Anthony Scemama
,
Jean-Paul Malrieu
Article dans une revue
hal-01298011
v1
|
|
|
Quantum Monte Carlo with very large multideterminant wavefunctions
Anthony Scemama
,
Thomas Applencourt
,
Emmanuel Giner
,
Michel Caffarel
Article dans une revue
hal-01358981
v1
|
|
|
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
Article dans une revue
hal-01327039
v1
|
|
|
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
Article dans une revue
hal-01136398
v1
|
|
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Accurate nonrelativistic ground-state energies of 3d transition metal atoms
Anthony Scemama
,
Thomas Applencourt
,
Emmanuel Giner
,
Michel Caffarel
Article dans une revue
hal-01121736
v1
|
|
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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
Article dans une revue
hal-01121580
v1
|
|
|
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
Article dans une revue
hal-00874125
v1
|
|
|
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
Emmanuel Giner
,
Anthony Scemama
,
Michel Caffarel
Article dans une revue
hal-00992090
v1
|