Emmanuel FROMAGER - Publications
ResearcherID: M-4727-2017
Google Scholar
Full list:
Publi. 50: “A unified density-matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation”- S. Sekaran, O. Bindech, and E. Fromager (2023), Preprint: arXiv:2304.14729
Publi. 49: “Quantum embedding of multi-orbital fragments using the Block-Householder-transformation”- S. Yalouz, S. Sekaran, E. Fromager, and M. Saubanère, J. Chem. Phys. 157, 214112 (2022), Preprint: arXiv:2209.10302
Publi. 48: “DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science”- A. Teale, T. Helgaker, A. Savin, …, E. Fromager, et al. Phys. Chem. Chem. Phys., 2022, Advance Article, DOI: 10.1039/d2cp02827a [2022 HOT PCCP article:link], Preprint: 10.26434/chemrxiv-2022-13j2v
Publi. 47: “Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths”- B. Senjean, S. Yalouz, N. Nakatani, and E. Fromager, Phys. Rev. A 106, 032203 (2022), Preprint: arXiv:2204.00699
Publi. 46: “Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals”- S. Sekaran, M. Saubanère, and E. Fromager, Computation 2022, 10, 45. [invited paper in the special issue of Computation in honour of Karlheinz Schwarz on the occasion of his 80th birthday] Preprint: arXiv:2202.08071
Publi. 45: “Ensemble Density Functional Theory of Neutral and Charged Excitations”- F. Cernatic, B. Senjean, V. Robert, and E. Fromager, Top Curr Chem (Z) 380, 4 (2022), review article in the “New Horizon in Computational Chemistry Software” topical collection. Also published as a book chapter, preprint: arXiv:2109.04943
Publi. 44: “Householder transformed density matrix functional embedding theory”- S. Sekaran, M. Tsuchiizu, M. Saubanère, and E. Fromager, Phys. Rev. B 104, 035121 (2021), Preprint: arXiv:2103.04194
Publi. 43: “Exact exchange-correlation potentials for calculating the fundamental gap with a fixed number of electrons”- M. J. P. Hodgson, J. Wetherell, and E. Fromager, Phys. Rev. A 103, 012806 (2021), Preprint: arXiv:2010.05642
Publi. 42: “New approaches to study excited states in density functional theory: general discussion”- Jan Gerit Brandenburg, Kieron Burke, Emmanuel Fromager, Matteo Gatti, Sara Giarrusso, Nikitas I Gidopoulos, Paola Gori-Giorgi, Duncan Gowland, Trygve Helgaker, Matthew JP Hodgson, Lionel Lacombe, Gianluca Levi, Pierre-François Loos, Neepa T Maitra, Eduardo Maurina Morais, Nisha Mehta, Filippo Monti, Manasi R Mulay, Katarzyna Pernal, Lucia Reining, Pina Romaniello, Matthew R Ryder, Andreas Savin, Dumitru Sirbu, Andrew M Teale, Alex JW Thom, Donald G Truhlar, Jack Wetherell, Weitao Yang, Faraday Discuss., 2020, 224, 483-508.
Publi. 41: “Weight Dependence of Local Exchange-Correlation Functionals in Ensemble Density-Functional Theory: Double Excitations in Two-Electron Systems”- C. Marut, B. Senjean, E. Fromager, and P.-F. Loos, Faraday Discuss., 2020, 224, 402-423, Preprint: arXiv:2005.06159
Publi. 40: “Strong correlation in density functional theory: general discussion”- Emmanuel Fromager, Nikitas Gidopoulos, Paola Gori-Giorgi, Trygve Helgaker, Pierre-François Loos, Thomas Malcomson, Katarzyna Pernal, Andreas Savin, Donald G Truhlar, Meilani Wibowo, Weitao Yang, Faraday Discuss., 2020, 224, 373-381.
Publi. 39: “New density-functional approximations and beyond: general discussion”- Jan Gerit Brandenburg, Kieron Burke, Antonio Cancio, Jannis Erhard, Emmanuel Fromager, Abhisek Ghosal, Nikitas Gidopoulos, Paola Gori-Giorgi, Trygve Helgaker, Ben Hourahine, Christoph R Jacob, Derk Kooi, Neepa Maitra, Manasi R Mulay, Katarzyna Pernal, Aurora Pribram-Jones, Lucia Reining, Pina Romaniello, Matthew R Ryder, Andreas Savin, Chris-Kriton Skylaris, Andrew M Teale, David Tozer, Donald G Truhlar, Weitao Yang, Faraday Discuss., 2020, 224, 166-200.
Publi. 38: “A weight-dependent local correlation density-functional approximation for ensembles” - P.-F. Loos and E. Fromager, J. Chem. Phys. 152, 214101 (2020), JCP Editor's Pick, Preprint:arXiv:2003.05553
Publi. 37: “Individual Correlations in Ensemble Density Functional Theory: State- and Density-Driven Decompositions without Additional Kohn-Sham Systems” - E. Fromager, Phys. Rev. Lett. 124, 243001 (2020), Preprint: arXiv:2001.08605 [Supplemental Material]
Publi. 36: “N-centered ensemble density-functional theory for open systems” - B. Senjean and E. Fromager, Int. J. Quantum Chem. 2020; 120:e26190 [special issue on Quantum Embedding Electronic Structure Methods], Preprint: arXiv:1912.07125.
Publi. 35: “Site-occupation–Green's function embedding theory: A density-functional approach to dynamical impurity solvers” - L. Mazouin, M. Saubanère, and E. Fromager, Phys. Rev. B 100, 195104 (2019).
Publi. 34: “Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation” - K. Deur and E. Fromager, J. Chem. Phys. 150, 094106 (2019).
Publi. 33: “Multiple impurities and combined local density approximations in Site-Occupation Embedding Theory” - B. Senjean, N. Nakatani, M. Tsuchiizu, and E. Fromager, Theor. Chem. Acc. (2018) 137: 169 [special issue in memoriam of Janos Angyan].
Publi. 32: “Unified formulation of fundamental and optical gap problems in density-functional theory for ensembles” - B. Senjean and E. Fromager, Phys. Rev. A 98, 022513 (2018).
Publi. 31: “Exploring weight-dependent density-functional approximations for ensembles in the Hubbard dimer” - K. Deur, L. Mazouin, B. Senjean, and E. Fromager, Eur. Phys. J. B 91, 162 (2018) [special issue in honour of Hardy Gross].
Publi. 30: “Site-Occupation Embedding Theory using Bethe Ansatz Local Density Approximations” - B. Senjean, N. Nakatani, M. Tsuchiizu, and E. Fromager, Phys. Rev. B 97, 235105 (2018).
Publi. 29: “Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states” - Md. M. Alam, K. Deur, S. Knecht and E. Fromager, J. Chem. Phys. 147, 204105 (2017).
Publi. 28: “Electron transport through a Spin Crossover junction. Perspectives from a wavefunction-based approach” - S. Vela, M. Vérot, E. Fromager, and V. Robert, J. Chem. Phys. 146, 064112 (2017).
Publi. 27: “Exact ensemble density functional theory for excited states in a model system: Investigating the weight dependence of the correlation energy” - K. Deur, L. Mazouin, and E. Fromager, Phys. Rev. B 95, 035120 (2017).
Publi. 26: “Local density approximation in site-occupation embedding theory” - B. Senjean, M. Tsuchiizu, V. Robert, and E. Fromager, Mol. Phys. 115, 48 (2017). [Molecular Physics Longuet-Higgins Early Career Researcher Prize 2017]
Publi. 25: “Ghost interaction correction in ensemble density-functional theory for excited states with and without range separation” - Md. M. Alam, S. Knecht, and E. Fromager, Phys. Rev. A 94, 012511 (2016).
Publi. 24: “Combining linear interpolation with extrapolation methods in range-separated ensemble density-functional theory” - B. Senjean, E. D. Hedegård, Md. M. Alam, S. Knecht, and E. Fromager, Mol. Phys. 114, 968 (2016).
Publi. 23: “Linear interpolation method in ensemble Kohn-Sham and range-separated density-functional approximations for excited states” - B. Senjean, S. Knecht, H. J. Aa. Jensen, and E. Fromager, Phys. Rev. A 92, 012518 (2015).
Publi. 22: “On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation” - E. Fromager, Mol. Phys. 113, 419 (2015) [Invited 'New Views' paperAuthor profile].
Publi. 21: “Double hybrid density-functional theory using the Coulomb-attenuating method” - Y. Cornaton and E. Fromager, Int. J. Quantum Chem. 114, 1199 (2014).
Publi. 20: “Generalised adiabatic connection in ensemble density-functional theory for excited states: example of the H2 molecule” - O. Franck and E. Fromager, Mol. Phys. 112, 1684 (2014).
Publi. 19: “Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory” - A. Stoyanova, A. M. Teale, J. Toulouse, T. Helgaker, and E. Fromager, J. Chem. Phys. 139, 134113 (2013).
Publi. 18: “Assessment of charge-transfer excitations with time-dependent range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions” - E. Hedegård, F. Heiden, S. Knecht, E. Fromager, and H. J. Aa. Jensen, J. Chem. Phys. 139, 184308 (2013).
Publi. 17: “Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory” - Y. Cornaton, A. Stoyanova, H. J. Aa. Jensen, and E. Fromager, Phys. Rev. A 88, 022516 (2013).
Publi. 16: “Analysis of double hybrid density-functionals along the adiabatic connection” - Y. Cornaton, O. Franck, A. M. Teale, and E. Fromager, Mol. Phys. 111, 1275 (2013).
Publi. 15: “Multi-configuration time-dependent density-functional theory based on range separation” - E. Fromager, S. Knecht, and H. J. Aa. Jensen, J. Chem. Phys 138, 084101 (2013).
Publi. 14: “Metallophilic interactions in A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) from range-separated density-functional perturbation theory” - M. M. Alam and E. Fromager, Chem. Phys. Lett. 554, 37 (2012).
Publi. 13: “Rigorous formulation of two-parameter double-hybrid density-functionals” - E. Fromager, J. Chem. Phys. 135, 244106 (2011).
Publi. 12: “Analysis of self-consistency effects in range-separated density-functional theory with Møller-Plesset perturbation theory” - E. Fromager and H. J. Aa. Jensen, J. Chem. Phys. 135, 034116 (2011).
Publi. 11: “Merging multireference perturbation and density-functional theories by means of range separation: Potential curves for Be2, Mg2, and Ca2” - E. Fromager, R. Cimiraglia, and H. J. Aa. Jensen, Phys. Rev. A 81, 024502 (2010).
Publi. 10: “On the universality of the long-/short-range separation in multiconfigurational density-functional theory. II. Investigating f0 actinide species” - E. Fromager, F. Réal, P. Wåhlin, U. Wahlgren, and H. J. Aa. Jensen, J. Chem. Phys. 131, 054107 (2009).
Publi. 09: “Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulation” - E. Fromager and H. J. Aa. Jensen, Phys. Rev. A 78, 022504 (2008).
Publi. 08: “On the universality of the long-/short-range separation in multiconfigurational density-functional theory” - E. Fromager, J. Toulouse, and H. J. Aa. Jensen, J. Chem. Phys. 126, 074111 (2007).
Publi. 07: “Extraction of shape-consistent spin-orbit pseudo-potential from an effective spin-orbit parameter and application to the tellurium atom” - E. Fromager, C. Teichteil, and L. Maron, Int. J. Quantum Chem. 106, 764 (2006).
Publi. 06: “On the accuracy of one-component pseudopotential spin-orbit calculations” - E. Fromager, L. Visscher, L. Maron, and C. Teichteil, J. Chem. Phys. 123, 164105 (2005).
Publi. 05: ”Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations” - E. Fromager, C. Teichteil, and L. Maron, J. Chem. Phys. 123, 034106 (2005).
Publi. 04: ”Spin−Orbit Effects in Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution” - E. Fromager, V. Vallet, B. Schimmelpfennig, P. Macak, T. Privalov, and U. Wahlgren, J. Phys. Chem. A 109, 4957 (2005).
Publi. 03: ”Electron Transfer in Neptunyl(VI)−Neptunyl(V) Complexes in Solution” - P. Macak, E. Fromager, T. Privalov, B. Schimmelpfennig, I. Grenthe, and U. Wahlgren, J. Phys. Chem. A 109, 4950 (2005).
Publi. 02: ”An analysis of core effects on shape-consistent pseudopotentials” - E. Fromager, L. Maron, C. Teichteil, J.-L. Heully, K. Fægri, and K. Dyall, J. Chem. Phys. 121, 8687 (2004).
Publi. 01: ”Electron Transfer in Uranyl(VI)−Uranyl(V) Complexes in Solution” - T. Privalov, P. Macak, B. Schimmelpfennig, E. Fromager, I. Grenthe, and U. Wahlgren, J. Am. Chem. Soc. 126, 9801 (2004).
