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F. Bruneval · SciRah

Researcher profile · Semantic Scholar

F. Bruneval

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F. Bruneval — researcher profile on SciRah

h-index: 34
Works: 102
Citations: 7,742

Most-cited papers

ABINIT: First-principles approach to material and nanosystem properties
X. Gonze, B. Amadon, P. Anglade, J. Beuken +29 more
2009Computer Physics Communications2,336 citations Open access
Semantic Scholar
Recent developments in the ABINIT software package
X. Gonze, F. Jollet, Flavio Abreu Araujo, Donat Adams +51 more
2016Computer Physics Communications811 citations Open access
Semantic Scholar
The Abinit project: Impact, environment and recent developments
X. Gonze, B. Amadon, G. Antonius, Frédéric Arnardi +16 more
2020Computer Physics Communications667 citations Open access
Semantic Scholar
ABINIT: Overview and focus on selected capabilities.
A. Romero, D. C. Allan, B. Amadon, G. Antonius +39 more
2020Journal of Chemical Physics311 citations Open access
Semantic Scholar
Benchmarking the Starting Points of the GW Approximation for Molecules.
F. Bruneval, M. Marques
2013Journal of Chemical Theory and Computation240 citations
Semantic Scholar
molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters
F. Bruneval, Tonatiuh Rangel, Samia M. Hamed, Mei-Yue Shao +2 more
2016Computer Physics Communications190 citations Open access
Semantic Scholar
Effect of self-consistency on quasiparticles in solids
F. Bruneval, N. Vast, L. Reining
2006180 citations
Semantic Scholar
Accurate GW self-energies in a plane-wave basis using only a few empty states: Towards large systems
F. Bruneval, X. Gonze
2008179 citations Open access
Semantic Scholar
Point defect modeling in materials: coupling ab initio and elasticity approaches
C. Varvenne, F. Bruneval, M. Marinica, E. Clouet
2013166 citations Open access
Semantic Scholar
Understanding correlations in vanadium dioxide from first principles.
M. Gatti, F. Bruneval, V. Olevano, L. Reining
2007Physical Review Letters162 citations
Semantic Scholar
A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules.
F. Bruneval, Samia M. Hamed, J. Neaton
2015Journal of Chemical Physics159 citations Open access
Semantic Scholar
A molecular dynamics study of the early stages of calcium carbonate growth.
G. A. Tribello, F. Bruneval, C. Liew, M. Parrinello
2009Journal of Physical Chemistry B131 citations
Semantic Scholar
Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies.
F. Bruneval
2012Journal of Chemical Physics107 citations
Semantic Scholar
An assessment of low-lying excitation energies and triplet instabilities of organic molecules with an ab initio Bethe-Salpeter equation approach and the Tamm-Dancoff approximation.
Tonatiuh Rangel, Samia M. Hamed, F. Bruneval, J. Neaton
2017Journal of Chemical Physics106 citations Open access
Semantic Scholar
Many-body perturbation theory using the density-functional concept: beyond the GW approximation.
F. Bruneval, F. Sottile, V. Olevano, R. del Sole +1 more
2005Physical Review Letters106 citations Open access
Semantic Scholar
Exchange and correlation effects in electronic excitations of Cu(2)O.
F. Bruneval, N. Vast, L. Reining, M. Izquierdo +2 more
2006Physical Review Letters89 citations
Semantic Scholar
Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li, Li Chen +21 more
2019Physical Review X88 citations Open access
Semantic Scholar
Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes.
Tonatiuh Rangel, Samia M. Hamed, F. Bruneval, J. Neaton
2016Journal of Chemical Theory and Computation88 citations Open access
Semantic Scholar
Electronic properties of interfaces and defects from many‐body perturbation theory: Recent developments and applications
M. Giantomassi, M. Stankovski, R. Shaltaf, M. Grüning +3 more
201187 citations
Semantic Scholar
The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules
F. Bruneval, N. Dattani, M. V. van Setten
2021Frontiers in Chemistry79 citations Open access
Semantic Scholar
Molecular dynamics study of the solvation of calcium carbonate in water.
F. Bruneval, D. Donadio, M. Parrinello
2007Journal of Physical Chemistry B79 citations
Semantic Scholar
Effects of electronic and lattice polarization on the band structure of delafossite transparent conductive oxides.
J. Vidal, F. Trani, F. Bruneval, M. Marques +1 more
2009Physical Review Letters78 citations Open access
Semantic Scholar
Understanding and correcting the spurious interactions in charged supercells
Samuel Taylor, F. Bruneval
201177 citations
Semantic Scholar
TDDFT from Molecules to Solids: The Role of Long-Range Interactions
F. Sottile, F. Bruneval, A. Marinopoulos, L. K. Dash +5 more
200563 citations
Semantic Scholar
Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
B. Amadon, T. Applencourt, F. Bruneval
201456 citations Open access
Semantic Scholar
GW approximation of the many-body problem and changes in the particle number.
F. Bruneval
2009Physical Review Letters52 citations
Semantic Scholar
Reproducibility in G0W0 calculations for solids
Tonatiuh Rangel, Mauro Del Ben, D. Varsano, G. Antonius +12 more
2019Computer Physics Communications51 citations Open access
Semantic Scholar
Dynamic structure factor and dielectric function of silicon for finite momentum transfer: Inelastic x-ray scattering experiments and ab initio calculations
Hans-Christian Weissker, J. Serrano, S. Huotari, E. Luppi +6 more
201047 citations Open access
Semantic Scholar
Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials.
M. Verstraete, Joao Abreu, G. Allemand, B. Amadon +71 more
2025Journal of Chemical Physics45 citations Open access
Semantic Scholar
An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe-Salpeter equation calculations of molecules.
C. McKeon, Samia M. Hamed, F. Bruneval, J. Neaton
2022Journal of Chemical Physics44 citations Open access
Semantic Scholar
GW and Bethe-Salpeter study of small water clusters.
X. Blase, P. Boulanger, F. Bruneval, M. Fernández-Serra +1 more
2016Journal of Chemical Physics43 citations
Semantic Scholar
Quasiparticle self-consistent GW method for the spectral properties of complex materials.
F. Bruneval, M. Gatti
2014Topics in current chemistry43 citations
Semantic Scholar
Benchmarking the GW Approximation and Bethe-Salpeter Equation for Groups IB and IIB Atoms and Monoxides.
L. Hung, F. Bruneval, K. Baishya, S. Ogut
2017Journal of Chemical Theory and Computation38 citations Open access
Semantic Scholar
Comment on "Quantum confinement and electronic properties of silicon nanowires".
F. Bruneval, S. Botti, L. Reining
2005Physical Review Letters34 citations
Semantic Scholar
Ab initio electronic stopping power of protons in bulk materials
A. A. Shukri, F. Bruneval, L. Reining
201633 citations
Semantic Scholar
Fully Dynamic G3W2 Self-Energy for Finite Systems: Formulas and Benchmark.
F. Bruneval, Arno Förster
2024Journal of Chemical Theory and Computation31 citations Open access
Semantic Scholar
Range-separated approach to the RPA correlation applied to the van der Waals Bond and to diffusion of defects.
F. Bruneval
2012Physical Review Letters31 citations
Semantic Scholar
Lattice constant in nonstoichiometric uranium dioxide from first principles
F. Bruneval, M. Freyss, J. Crocombette
201830 citations
Semantic Scholar
Pressure, relaxation volume, and elastic interactions in charged simulation cells
F. Bruneval, C. Varvenne, J. Crocombette, E. Clouet
201530 citations Open access
Semantic Scholar
Energetics and metastability of the silicon vacancy in cubic SiC
F. Bruneval, G. Roma
201130 citations Open access
Semantic Scholar
Signatures of short-range many-body effects in the dielectric function of silicon for finite momentum transfer.
Hans-Christian Weissker, J. Serrano, S. Huotari, F. Bruneval +5 more
2006Physical Review Letters29 citations Open access
Semantic Scholar
Electronic stopping power from time-dependent density-functional theory in Gaussian basis
I. Maliyov, J. Crocombette, F. Bruneval
2018European Physical Journal B : Condensed Matter Physics28 citations
Semantic Scholar
Comprehensive Ab Initio Study of Doping in Bulk ZnO with Group-V Elements
G. Petretto, F. Bruneval
201428 citations Open access
Semantic Scholar
Extrapolating unconverged GW energies up to the complete basis set limit with linear regression.
F. Bruneval, I. Maliyov, Clovis Lapointe, M. Marinica
2020Journal of Chemical Theory and Computation27 citations
Semantic Scholar
Beyond time-dependent exact exchange: the need for long-range correlation.
F. Bruneval, F. Sottile, V. Olevano, L. Reining
2006Journal of Chemical Physics27 citations Open access
Semantic Scholar
Assessment of the linearized GW density matrix for molecules.
F. Bruneval
2019Journal of Chemical Theory and Computation25 citations
Semantic Scholar
Optimized virtual orbital subspace for faster GW calculations in localized basis.
F. Bruneval
2016Journal of Chemical Physics24 citations
Semantic Scholar
Electronic excitations: Ab initio calculations of electronic spectra and application to zirconia ZrO2, titania TiO2 and cuprous oxide Cu2O
L. K. Dash, F. Bruneval, V. Trinité, N. Vast +1 more
200723 citations
Semantic Scholar
p-type doping and codoping of ZnO based on nitrogen is ineffective: An ab initio clue
Ying-Jie Cui, F. Bruneval
201021 citations
Semantic Scholar
Improved One-Shot Total Energies from the Linearized GW Density Matrix.
F. Bruneval, M. Rodríguez-Mayorga, P. Rinke, Marc Dvorak
2021Journal of Chemical Theory and Computation20 citations Open access
Semantic Scholar

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