Xavier Blase

Directeur de Recherche, CNRS
105
Documents
Affiliation actuelle
  • Institut Néel (NEEL)

Présentation

I am a condensed matter physicist with a theoretical background aiming at understanding the properties of various systems, from nanotubes to graphene, superconducting diamond or silicon to DNA nucleobasis, using the methodology of ab initio quantum simulations, namely "in silico" study of real materials based on the basic principles of quantum mechanics. Much emphasis is given to contributing to the development of novel approaches, in particular in the so-called field of many-body perturbation theory, to progress in the computer-aided description of materials, in terms of accuracy, complexity of the systems and of the "physical observables" that can be calculated. Current applications focus mainly on methodology for the study of organic and hybrid photovoltaic systems for "green" energy generation (FIESTA initiative). Silver medal CNRS 2008; Bull-Fourier prize 2014.

Publications

Publications

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Anomalous propagators and the particle-particle channel: Bethe-Salpeter equation

Antoine Marie , Pina Romaniello , Xavier Blase , Pierre-François Loos
The Journal of Chemical Physics, 2025, 162 (13), pp.134105. ⟨10.1063/5.0250155⟩
Article dans une revue hal-04794754 v1
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Joint Approximate Diagonalization approach to Quasiparticle Self-Consistent GW calculations.

Ivan Duchemin , Xavier Blase
The Journal of Chemical Physics, 2025, 162 (5), pp.054121. ⟨10.1063/5.0250929⟩
Article dans une revue hal-04951289 v1
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Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels

Iryna Knysh , Denez Raimbault , Ivan Duchemin , Xavier Blase , Denis Jacquemin
The Journal of Chemical Physics, 2024, 160 (14), pp.144115. ⟨10.1063/5.0203818⟩
Article dans une revue hal-04542533 v1
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Polarizable Continuum Models and Green’s Function GW Formalism: On the Dynamics of the Solvent Electrons

Ivan Duchemin , David Amblard , Xavier Blase
Journal of Chemical Theory and Computation, 2024, 20 (20), pp.9072-9083. ⟨10.1021/acs.jctc.4c00745⟩
Article dans une revue hal-04752298 v1
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Disentangling the multiorbital contributions of excitons by photoemission exciton tomography

Wiebke Bennecke , Andreas Windischbacher , David Schmitt , Jan Philipp Bange , Ralf Hemm et al.
Nature Communications, 2024, 15, pp.1804. ⟨10.1038/s41467-024-45973-x⟩
Article dans une revue hal-04483439 v1

From Many-Body Ab Initio to Effective Excitonic Models: A Versatile Mapping Approach Including Environmental Embedding Effects

Mauricio Rodriguez-Mayorga , Xavier Blase , Ivan Duchemin , Gabriele d'Avino
Journal of Chemical Theory and Computation, 2024, 20 (19), pp.8675-8688. ⟨10.1021/acs.jctc.4c00756⟩
Article dans une revue hal-04909201 v1

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods

Iryna Knysh , Filippo Lipparini , Aymeric Blondel , Ivan Duchemin , Xavier Blase et al.
Journal of Chemical Theory and Computation, 2024, 20 (18), pp.8152-8174. ⟨10.1021/acs.jctc.4c00906⟩
Article dans une revue hal-04708776 v1

Preempted phonon-mediated superconductivity in the infinite-layer nickelates

Q. Meier , J. de Vaulx , F. Bernardini , A. Botana , Xavier Blase et al.
Physical Review B, 2024, 109 (18), pp.184505. ⟨10.1103/PhysRevB.109.184505⟩
Article dans une revue hal-04297759 v1
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Static versus dynamically polarizable environments within the many-body GW formalism

David Amblard , Xavier Blase , Ivan Duchemin
The Journal of Chemical Physics, 2024, 160 (15), pp.154104. ⟨10.1063/5.0203637⟩
Article dans une revue hal-04548581 v1
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Many-body GW calculations with very large scale polarizable environments made affordable: A fully ab initio QM/QM approach

David Amblard , Xavier Blase , Ivan Duchemin
The Journal of Chemical Physics, 2023, 159 (16), pp.164107. ⟨10.1063/5.0168755⟩
Article dans une revue hal-04256157 v1
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Exploring Bethe–Salpeter Excited-State Dipoles: The Challenging Case of Increasingly Long Push–Pull Oligomers

Iryna Knysh , Jose Villalobos-Castro , Ivan Duchemin , Xavier Blase , Denis Jacquemin
Journal of Physical Chemistry Letters, 2023, 14 (15), pp.3727-3734. ⟨10.1021/acs.jpclett.3c00699⟩
Article dans une revue hal-04137107 v1
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Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations

José D J Villalobos-Castro , Iryna Knysh , Denis Jacquemin , Ivan Duchemin , Xavier Blase
The Journal of Chemical Physics, 2023, 159 (2), pp.024116. ⟨10.1063/5.0156687⟩
Article dans une revue hal-04159821 v1

Excess and excited-state dipole moments of real-life dyes: a comparison between wave-function, BSE/ GW , and TD-DFT values

Iryna Knysh , Jose Villalobos-Castro , Ivan Duchemin , Xavier Blase , Denis Jacquemin
Physical Chemistry Chemical Physics, 2023, 25 (43), pp.29993-30004. ⟨10.1039/D3CP04467J⟩
Article dans une revue hal-04795908 v1
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Excited state potential energy surfaces of N -phenylpyrrole upon twisting: reference values and comparison between BSE/GW and TD-DFT

Iryna Knysh , Kelvine Letellier , Ivan Duchemin , Xavier Blase , Denis Jacquemin
Physical Chemistry Chemical Physics, 2023, 25 (12), pp.8376-8385. ⟨10.1039/D3CP00474K⟩
Article dans une revue hal-04087277 v1
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Doping of semicrystalline conjugated polymers: dopants within alkyl chains do it better

Massimiliano Comin , Vincent Lemaur , Andrea Giunchi , David Beljonne , Xavier Blase et al.
Journal of Materials Chemistry C, 2022, 10, pp.13815-13825. ⟨10.1039/D2TC01115H⟩
Article dans une revue hal-03749933 v1
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Modeling of excited state potential energy surfaces with the Bethe–Salpeter equation formalism: The 4-(dimethylamino)benzonitrile twist

Iryna Knysh , Ivan Duchemin , Xavier Blase , Denis Jacquemin
The Journal of Chemical Physics, 2022, 157 (19), pp.194102. ⟨10.1063/5.0121121⟩
Article dans une revue hal-03854780 v1
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Doping‐Induced Dielectric Catastrophe Prompts Free‐Carrier Release in Organic Semiconductors

Massimiliano Comin , Simone Fratini , Xavier Blase , Gabriele d'Avino
Advanced Materials, 2022, 34 (2), pp.2105376. ⟨10.1002/adma.202105376⟩
Article dans une revue hal-03411943 v1
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Universal polarization energies for defects in monolayer, surface, and bulk hexagonal boron nitride: A finite-size fragments G W approach

David Amblard , Gabriele d'Avino , Ivan Duchemin , Xavier Blase
Physical Review Materials, 2022, 6 (6), pp.064008. ⟨10.1103/PhysRevMaterials.6.064008⟩
Article dans une revue hal-03703875 v1
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Strongly Bound Excitons in Metal–Organic Framework MOF-5: A Many-Body Perturbation Theory Study

Aseem Rajan Kshirsagar , Xavier Blase , Claudio Attaccalite , Roberta Poloni
Journal of Physical Chemistry Letters, 2021, 12 (16), pp.4045-4051. ⟨10.1021/acs.jpclett.1c00543⟩
Article dans une revue hal-03359643 v1
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Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach

Ivan Duchemin , Xavier Blase
Journal of Chemical Theory and Computation, 2021, 17 (4), pp.2383-2393. ⟨10.1021/acs.jctc.1c00101⟩
Article dans une revue hal-03211752 v1
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Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: A many-body finite-size cluster approach

Michael Winter , Manon Bousquet , Denis Jacquemin , Ivan Duchemin , Xavier Blase
Physical Review Materials, 2021, 5 (9), pp.095201. ⟨10.1103/PhysRevMaterials.5.095201⟩
Article dans une revue hal-03360845 v1
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Reference Energies for Intramolecular Charge-Transfer Excitations

Pierre-Francois Loos , Massimiliano Comin , Xavier Blase , Denis Jacquemin
Journal of Chemical Theory and Computation, 2021, 17 (6), pp.3666-3686. ⟨10.1021/acs.jctc.1c00226⟩
Article dans une revue hal-03160172 v2
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Bethe–Salpeter Study of the Optical Absorption of trans and cis Azobenzene-Functionalized Metal–Organic Frameworks Using Molecular and Periodic Models

Aseem Rajan Kshirsagar , Claudio Attaccalite , Xavier Blase , Jing Li , Roberta Poloni
Journal of Physical Chemistry C, 2021, 125 (13), pp.7401-7412. ⟨10.1021/acs.jpcc.1c00367⟩
Article dans une revue hal-03359630 v1
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Ab initio many-body GW correlations in the electronic structure of LaNiO2

Valerio Olevano , Fabio Bernardini , Xavier Blase , Andres Cano
Physical Review B, 2020, 101 (16), pp.161102. ⟨10.1103/PhysRevB.101.161102⟩
Article dans une revue hal-02534224 v2
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Accurate Prediction of the S 1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations

Aseem Rajan Kshirsagar , Gabriele D’avino , Xavier Blase , Jing Li , Roberta Poloni
Journal of Chemical Theory and Computation, 2020, 16 (4), pp.2021-2027. ⟨10.1021/acs.jctc.9b01257⟩
Article dans une revue hal-02503936 v1
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Infinite-layer fluoro-nickelates as d9 model materials

Fabio Bernardini , Valerio Olevano , Xavier Blase , Andrés Cano
Journal of Physics: Materials, 2020, 3 (3), pp.035003. ⟨10.1088/2515-7639/ab885d⟩
Article dans une revue hal-03357480 v1
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Optical properties of graphene quantum dots: the role of chiral symmetry

Denis M. Basko , Ivan Duchemin , Xavier Blase
2D Materials, 2020, 7 (2), pp.025041. ⟨10.1088/2053-1583/ab7688⟩
Article dans une revue hal-02518167 v1
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Pros and Cons of the Bethe-Salpeter Formalism for Ground-State Energies

Pierre-François Loos , Anthony Scemama , Ivan Duchemin , Denis Jacquemin , Xavier Blase
Journal of Physical Chemistry Letters, 2020, 11 (9), pp.3536-3545. ⟨10.1021/acs.jpclett.0c00460⟩
Article dans une revue hal-02475410 v1
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Robust Analytic-Continuation Approach to Many-Body GW Calculations

Ivan Duchemin , Xavier Blase
Journal of Chemical Theory and Computation, 2020, 16 (3), pp.1742-1756. ⟨10.1021/acs.jctc.9b01235⟩
Article dans une revue hal-02766493 v1
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Dynamical Correction to the Bethe-Salpeter Equation Beyond the Plasmon-Pole Approximation

Pierre-Francois Loos , Xavier Blase
The Journal of Chemical Physics, 2020, 153 (11), pp.114120. ⟨10.1063/5.0023168⟩
Article dans une revue hal-02907956 v2
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Orientation dependent molecular electrostatics drives efficient charge generation in homojunction organic solar cells

Yifan Dong , Vasileios C Nikolis , Felix Talnack , Yi-Chun Chin , Johannes Benduhn et al.
Nature Communications, 2020, 11, pp.4617. ⟨10.1038/s41467-020-18439-z⟩
Article dans une revue hal-03011267 v1
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The Bethe-Salpeter Equation Formalism: From Physics to Chemistry

Xavier Blase , Ivan Duchemin , Denis Jacquemin , Pierre-Francois Loos
Journal of Physical Chemistry Letters, 2020, 11 (17), pp.7371-7382. ⟨10.1021/acs.jpclett.0c01875⟩
Article dans une revue hal-02873004 v1
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Ground-state correlation energy of beryllium dimer by the Bethe-Salpeter equation

Jing Li , Ivan Duchemin , Xavier Blase , Valerio Olevano
SciPost Physics, 2020, 8, pp.020. ⟨10.21468/scipostphys.8.2.020⟩
Article dans une revue hal-04155679 v1
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Host dependence of the electron affinity of molecular dopants

Jing Li , Ivan Duchemin , Otello Maria Roscioni , Pascal Friederich , Marie Anderson et al.
Materials Horizons, 2019, 6 (1), pp.107-114. ⟨10.1039/c8mh00921j⟩
Article dans une revue hal-01908090 v1
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Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA

Ivan Duchemin , Xavier Blase
The Journal of Chemical Physics, 2019, 150 (17), pp.174120. ⟨10.1063/1.5090605⟩
Article dans une revue hal-02138946 v1
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The Bethe–Salpeter formalism with polarisable continuum embedding: reconciling linear-response and state-specific features

Ivan Duchemin , Ciro A Guido , Denis Jacquemin , Xavier Blase
Chemical Science, 2018, 9 (19), pp.4430 - 4443. ⟨10.1039/c8sc00529j⟩
Article dans une revue hal-01908091 v1
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Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory

Jing Li , Gabriele d'Avino , Ivan Duchemin , David Beljonne , Xavier Blase
Physical Review B, 2018, 97 (3), pp.035108. ⟨10.1103/PhysRevB.97.035108⟩
Article dans une revue hal-01715820 v1

The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges

Xavier Blase , Ivan Duchemin , Denis Jacquemin
Chemical Society Reviews, 2018, 47 (3), pp.1022 - 1043. ⟨10.1039/C7CS00049A⟩
Article dans une revue hal-01715822 v1

Size-dependent optical absorption of Cu2ZnSn(Se,S)4 quantum dot sensitizers from ab initio many-body methods

Sabine Körbel , Paul Boulanger , Xavier Blase , Miguel Marques , Silvana Botti
The European Physical Journal B: Condensed Matter and Complex Systems, 2018, 91 (10), pp.215. ⟨10.1140/epjb/e2018-90206-6⟩
Article dans une revue hal-02000499 v1

Tuning Optical Properties of Dibenzochrysenes by Functionalization: A Many-Body Perturbation Theory Study

Nicolas Dardenne , Roberto Cardia , Jing Li , Giuliano Malloci , Giancarlo Cappellini et al.
Journal of Physical Chemistry C, 2017, 121 (44), pp.24480 - 24488. ⟨10.1021/acs.jpcc.7b08601⟩
Article dans une revue hal-01633541 v1
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Is the Bethe–Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD ?

Denis Jacquemin , Ivan Duchemin , Xavier Blase
Journal of Physical Chemistry Letters, 2017, 8 (7), pp.1524. ⟨10.1021/acs.jpclett.7b00381⟩
Article dans une revue hal-01550200 v1
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Helium atom excitations by the GW and Bethe-Salpeter many-body formalism

Jing Li , Markus Holzmann , Ivan Duchemin , Xavier Blase , Valerio Olevano
Physical Review Letters, 2017, 118 (16), pp.163001. ⟨10.1103/PhysRevLett.118.163001⟩
Article dans une revue hal-01558377 v1

Benchmark of Bethe-Salpeter for Triplet Excited-States

Denis Jacquemin , Ivan Duchemin , Aymeric Blondel , Xavier Blase
Journal of Chemical Theory and Computation, 2017, 13 (2), pp.767 - 783. ⟨10.1021/acs.jctc.6b01169⟩
Article dans une revue hal-01625571 v1
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Bethe-Salpeter study of cationic dyes: Comparisons with ADC(2) and TD-DFT

Cloé Azarias , Ivan Duchemin , Xavier Blase , Denis Jacquemin
The Journal of Chemical Physics, 2017, 146 (3), pp.034301. ⟨10.1063/1.4974097⟩
Article dans une revue hal-01633511 v1

Calculations of n →π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/ GW Descriptions

Cloé Azarias , Chloé Habert , Šimon Budzák , Xavier Blase , Ivan Duchemin et al.
Journal of Physical Chemistry A, 2017, 121 (32), pp.6122-6134. ⟨10.1021/acs.jpca.7b05222⟩
Article dans une revue hal-02000691 v1
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Correlated electron-hole mechanism for molecular doping in organic semiconductors

Jing Li , Gabriele d'Avino , Anton Pershin , Denis Jacquemin , Ivan Duchemin et al.
Physical Review Materials, 2017, 1 (2), pp.025602. ⟨10.1103/PhysRevMaterials.1.025602⟩
Article dans une revue hal-01625561 v1
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Modeling the Photochrome–TiO 2 Interface with Bethe–Salpeter and Time-Dependent Density Functional Theory Methods

Daniel Escudero , Ivan Duchemin , Xavier Blase , Denis Jacquemin
Journal of Physical Chemistry Letters, 2017, 8 (5), pp.936 - 940. ⟨10.1021/acs.jpclett.7b00015⟩
Article dans une revue hal-01625569 v1

Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals

Ivan Duchemin , Jing Li , Xavier Blase
Journal of Chemical Theory and Computation, 2017, 13 (3), pp.1199 - 1208. ⟨10.1021/acs.jctc.6b01215⟩
Article dans une revue hal-01633509 v1

Electronic and optical properties of hexathiapentacene in the gas and crystal phases

R. Cardia , G. Malloci , G. Rignanese , Xavier Blase , E. Molteni et al.
Physical Review B, 2016, 93 (23), pp.235132. ⟨10.1103/PhysRevB.93.235132⟩
Article dans une revue hal-01633569 v1
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Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

Ivan Duchemin , Denis Jacquemin , Xavier Blase
The Journal of Chemical Physics, 2016, 144 (16), pp.164106. ⟨10.1063/1.4946778⟩
Article dans une revue hal-01633579 v1

Assessment of the Accuracy of the Bethe–Salpeter (BSE/ GW ) Oscillator Strengths

Denis Jacquemin , Ivan Duchemin , Aymeric Blondel , Xavier Blase
Journal of Chemical Theory and Computation, 2016, 12 (8), pp.3969 - 3981. ⟨10.1021/acs.jctc.6b00419⟩
Article dans une revue hal-01633513 v1

Assessment of the convergence of partially self-consistent BSE/GW calculations

Denis Jacquemin , Ivan Duchemin , Xavier Blase
Molecular Physics, 2016, 114 (7-8), pp.957-967. ⟨10.1080/00268976.2015.1119901⟩
Article dans une revue cea-01849852 v1

Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids

Jing Li , Gabriele D’avino , Ivan Duchemin , David Beljonne , Xavier Blase
Journal of Physical Chemistry Letters, 2016, 7 (14), pp.2814 - 2820. ⟨10.1021/acs.jpclett.6b01302⟩
Article dans une revue hal-01633561 v1

GW and Bethe-Salpeter study of small water clusters

Paul Boulanger , Fabien Bruneval , Marivi Fernandez-Serra , Ivan Duchemin , Xavier Blase
The Journal of Chemical Physics, 2016, 144 (3), pp.034109. ⟨10.1063/1.4940139⟩
Article dans une revue hal-01633590 v1
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Exploring approximations to the GW self-energy ionic gradients

Carina Faber , Paul Boulanger , Claudio Attaccalite , E. Cannuccia , I. Duchemin et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2015, 91 (15), pp.155109. ⟨10.1103/PhysRevB.91.155109⟩
Article dans une revue hal-01110455 v1

First Principles Calculations of Charge Transfer Excitations in Polymer-Fullerene Complexes: Influence of Excess Energy

Dorota Niedzialek , Ivan Duchemin , Thiago Branquinho De Queiroz , Silvio Osella , Akshay Rao et al.
Advanced Functional Materials, 2015, 25 (13), pp.1972-1984. ⟨10.1002/adfm.201402682⟩
Article dans une revue istex hal-01616549 v1
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Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set

Denis Jacquemin , Ivan Duchemin , Xavier Blase
Journal of Chemical Theory and Computation, 2015, 11 (7), pp.3290-3304. ⟨10.1021/acs.jctc.5b00304⟩
Article dans une revue hal-01611291 v1

Ab Initio Calculations of Open-Cell Voltage in Li-Ion Organic Radical Batteries

Nicolas Dardenne , Xavier Blase , Geoffroy Hautier , Jean-Christophe Charlier , Gian-Marco Rignanese
Journal of Physical Chemistry C, 2015, 119 (41), pp.23373 - 23378. ⟨10.1021/acs.jpcc.5b07886⟩
Article dans une revue hal-01874536 v1
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0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life Compounds

Denis Jacquemin , Ivan Duchemin , Xavier Blase
Journal of Chemical Theory and Computation, 2015, 11 (11), pp.5340-5359. ⟨10.1021/acs.jctc.5b00619⟩
Article dans une revue hal-01611292 v1

Does Excess Energy Assist Photogeneration in an Organic Low-Bandgap Solar Cell?

Tobias Hahn , Johannes Geiger , Xavier Blase , Ivan Duchemin , Dorota Niedzialek et al.
Advanced Functional Materials, 2015, 25 (8), pp.1287-1295. ⟨10.1002/adfm.201403784⟩
Article dans une revue istex hal-01611030 v1

Excited states properties of organic molecules: from density functional theory to the GW and Bethe-Salpeter Green's function formalisms

Carina Faber , Paul Boulanger , Claudio Attaccalite , Ivan Duchemin , Xavier Blase
Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences (1934–1990), 2014, 372 (2011), pp.20130271. ⟨10.1098/rsta.2013.0271⟩
Article dans une revue hal-00978401 v1

Combining the Bethe–Salpeter Formalism with Time-Dependent DFT Excited-State Forces to Describe Optical Signatures: NBO Fluoroborates as Working Examples

Paul Boulanger , Siwar Chibani , Boris Le Guennic , Ivan Duchemin , Xavier Blase et al.
Journal of Chemical Theory and Computation, 2014, 10 (10), pp.4548-4556. ⟨10.1021/ct500552e⟩
Article dans une revue hal-01088589 v1

Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach

Paul Boulanger , Denis Jacquemin , Ivan Duchemin , Xavier Blase
Journal of Chemical Theory and Computation, 2014, 10 (3), pp.1212-1218. ⟨10.1021/ct401101u⟩
Article dans une revue hal-00959976 v1

Benchmark Many-Body GW and Bethe–Salpeter Calculations for Small Transition Metal Molecules

Sabine Körbel , Paul Boulanger , Ivan Duchemin , Xavier Blase , Miguel A. L. Marques et al.
Journal of Chemical Theory and Computation, 2014, 10 (9), pp.3934-3943. ⟨10.1021/ct5003658⟩
Article dans une revue hal-01369065 v1

Giant osmotic energy conversion measured in a single transmembrane boron nitride nanotube

Alessandro Siria , Philippe Poncharal , A.-L. Biance , Rémy Fulcrand , Xavier Blase et al.
Nature, 2013, 494, pp.455-458. ⟨10.1038/nature11876⟩
Article dans une revue hal-00959984 v1

Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: Many-body Bethe-Salpeter study

Ivan Duchemin , Xavier Blase
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 87 (24), pp.245412. ⟨10.1103/PhysRevB.87.245412⟩
Article dans une revue hal-00835053 v1

Many-body Green's function GW and Bethe-Salpeter study of the optical excitations in a paradigmatic model dipeptide

Carina Faber , Paul Boulanger , Ivan Duchemin , Claudio Attaccalite , Xavier Blase
The Journal of Chemical Physics, 2013, 139, pp.194308. ⟨10.1063/1.4830236⟩
Article dans une revue hal-00913648 v1
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Thickness dependence of the superconducting critical temperature in heavily doped Si:B epilayers

Audrey Grockowiak , Thierry Klein , Hervé Cercellier , Florence Lévy-Bertrand , Xavier Blase et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2013, 88, pp.064508. ⟨10.1103/PhysRevB.88.064508⟩
Article dans une revue hal-00957153 v1
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Les semi-conducteurs supraconducteurs du groupe IV

Thierry Klein , Xavier Blase , Christophe Marcenat , Claude Chapelier , Etienne Bustarret
Reflets de la Physique, 2013, 33, pp.4-8. ⟨10.1051/refdp/201333004⟩
Article dans une revue hal-03070859 v1

Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory

S. Ciuchi , R. C. Hatch , H. Höchst , Carina Faber , Xavier Blase et al.
Physical Review Letters, 2012, pp.256401. ⟨10.1103/PhysRevLett.108.256401⟩
Article dans une revue hal-00757763 v1
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Electron-phonon coupling and charge-transfer excitations in organic systems from many-body perturbation theory

Carina Faber , Ivan Duchemin , Thierry Deutsch , Claudio Attaccalite , Valerio Olevano et al.
Journal of Materials Science, 2012, 47 (21), pp.7472. ⟨10.1007/s10853-012-6401-7⟩
Article dans une revue hal-00730389 v1

Electron-phonon coupling in the C60 fullerene within the many-body GW approach

Xavier Blase , Carina Faber , Jonathan Laflamme Janssen , Michel Côté , Erich Runge
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 84, pp.115104. ⟨10.1103/PhysRevB.84.155104⟩
Article dans une revue hal-00935114 v1

Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study

Xavier Blase , Ivan Duchemin
Physical Review Letters, 2012, 109, pp.167801. ⟨10.1103/PhysRevLett.109.167801⟩
Article dans une revue hal-00835050 v1

Many-body Green's function study of coumarins for dye-sensitized solar cells

Carina Faber , Ivan Duchemin , Thierry Deutsch , Xavier Blase
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 86, pp.155315. ⟨10.1103/PhysRevB.86.155315⟩
Article dans une revue hal-00835051 v1

Superconductivity in doped clathrates, diamond and silicon

Xavier Blase
Comptes Rendus. Physique, 2011, 12 (5-6), pp.584-590. ⟨10.1016/j.crhy.2011.03.002⟩
Article dans une revue istex hal-00992828 v1

First-principles GW calculations for DNA and RNA nucleobases

Carina Faber , Claudio Attaccalite , Valerio Olevano , Erich Runge , Xavier Blase
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 83 (11), pp.115123. ⟨10.1103/PhysRevB.83.115123⟩
Article dans une revue hal-00626223 v1
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Charge-transfer excitations in molecular donor-acceptor complexes within the many-body Bethe-Salpeter approach

Xavier Blase , Claudio Attaccalite
Applied Physics Letters, 2011, 99 (17), pp.171909. ⟨10.1063/1.3655352⟩
Article dans une revue hal-00626221 v1

First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

Xavier Blase , Claudio Attaccalite , Valerio Olevano
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 83, pp.115103. ⟨10.1103/PhysRevB.83.115103⟩
Article dans une revue hal-00626224 v1

Boron-nitride and boron-carbonitride nanotubes: synthesis, characterization and theory

R. Arenal de La Concha , Xavier Blase , Annick Loiseau
Advances in Physics, 2010, 59 (2), pp.101-179. ⟨10.1080/00018730903562033⟩
Article dans une revue hal-00992772 v1

Quantum Transport Properties of Chemically Functionalized Long Semiconducting Carbon Nanotubes

Alejandro Lopez-Bezanilla , Xavier Blase , Stephan Roche
Nano Research, 2010, 3, pp.288-295. ⟨10.1007/s12274-010-1032-2⟩
Article dans une revue hal-00992791 v1

Radial breathing mode in silicon nanowires: An ab initio study

Xavier Blase , M.V. Fernandez-Serra , E. Bourgeois
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 81, pp.193410. ⟨10.1103/PhysRevB.81.193410⟩
Article dans une revue hal-00935127 v1
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Electronic properties of epitaxial graphene

Claire Berger , Jean-Yves Veuillen , Laurence Magaud , Pierre Mallet , Valerio Olevano et al.
International Journal of Nanotechnology, 2010, 7 (4-8), pp.383-402. ⟨10.1504/IJNT.2010.031726⟩
Article dans une revue hal-01002862 v1

Mobility gaps in disordered graphene-based materials: an ab initio-based tight-binding approach to mesoscopic transport

Blanca Biel , Alessandro Cresti , Rémi Avriller , Simon Dubois , Alejandro Lopez-Bezanilla et al.
Physica Status Solidi C: Current Topics in Solid State Physics, 2010, Special Issue: 10th International Conference Trends in Nanotechnology (TNT 2009), 7 (11-12), pp.2628-2631. ⟨10.1002/pssc.200983826⟩
Article dans une revue istex hal-01560963 v1

Onsite matrix elements of the tight-binding Hamiltonian of a strained crystal: Application to silicon, germanium, and their alloys

Y.M. Niquet , Denis Rideau , C. Tavernier , H. Jaouen , Xavier Blase
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2009, 79 (24), pp.245201. ⟨10.1103/PhysRevB.79.245201⟩
Article dans une revue hal-00992736 v1

Effect of the Chemical Functionalization on Charge Transport in Carbon Nanotubes at the Mesoscopic Scale

Alejandro Lopez-Bezanilla , François Triozon , Sylvain Latil , Xavier Blase , Stephan Roche
Nano Letters, 2009, 9 (3), pp.940-944. ⟨10.1021/nl802798q⟩
Article dans une revue hal-00992756 v1

Resonant spin-filtering in cobalt decorated nanotubes

Xavier Blase , E. Margine
Applied Physics Letters, 2009, 94 (17), pp.173103. ⟨10.1063/1.3120553⟩
Article dans une revue hal-03070866 v1
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Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons

Blanca Biel , Xavier Blase , François Triozon , Stephan Roche
Physical Review Letters, 2009, 102 (9), pp.096803. ⟨10.1103/PhysRevLett.102.096803⟩
Article dans une revue hal-00992765 v1
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Superconducting group-IV semiconductors

Xavier Blase , Etienne Bustarret , Claude Chapelier , Thierry Klein , C. Marcenat
Nature Materials, 2009, 8, pp.375-382. ⟨10.1038/NMAT2425⟩
Article dans une revue hal-00761020 v1

Multiscale simulation of carbon nanotube devices

Christophe Adessi , R. Avriller , A. Bournel , Xavier Blase , H. Cazin d'Honincthun et al.
Comptes Rendus. Physique, 2009, 10 (4), pp.305-319. ⟨10.1016/j.crhy.2009.05.004⟩
Article dans une revue istex hal-00400169 v1

Chemically-induced Mobility Gaps in Graphene Nanoribbons

Blanca Biel , François Triozon , Xavier Blase , Stephan Roche
Nano Letters, 2009, 9 (7), pp.2725-2729. ⟨10.1021/nl901226s⟩
Article dans une revue hal-00992722 v1
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Doping-induced anisotropic lattice strain in homoepitaxial heavily boron-doped diamond

T. Wojewoda , Philipp Achatz , Luc Ortega , Franck Omnès , C. Marcenat et al.
Diamond and Related Materials, 2008, 17, pp.1302. ⟨10.1016/j.diamond.2008.01.040⟩
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Electronic and transport properties of nanotubes

Jean-Christophe Charlier , Xavier Blase , Stephan Roche
Reviews of Modern Physics, 2007, 79 (2), pp.677-732. ⟨10.1103/RevModPhys.79.677⟩
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Low-dimensional quantum transport properties of chemically-disordered carbon nanotubes: From weak to strong localization regimes

Rémi Avriller , Stephan Roche , François Triozon , Xavier Blase , Sylvain Latil
Modern Physics Letters B, 2007, 21 (29), pp.1955-1982. ⟨10.1142/s0217984907014322⟩
Article dans une revue hal-01560967 v1

Role of the Dopant in the Superconductivity of Diamond

Xavier Blase , Christophe Adessi , D. Connétable
Physical Review Letters, 2004, 93, pp.237004. ⟨10.1103/PhysRevLett.93.237004⟩
Article dans une revue hal-00097731 v1
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Guest displacement in silicon clathrates

Florent Tournus , Bruno Masenelli , Patrice Mélinon , Damien Connétable , Xavier Blase et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2004, 69 (3), 035208 (6 p.). ⟨10.1103/PhysRevB.69.035208⟩
Article dans une revue hal-00140539 v1
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Exceptional Ideal Strength of Carbon Clathrates

Xavier Blase , Philippe Gillet , A. San Miguel , P. Mélinon
Physical Review Letters, 2004, 92, pp.215505. ⟨10.1103/PhysRevLett.92.215505⟩
Article dans une revue hal-00097739 v1
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A new class of low compressibility materials : clathrates of silicon and related materials

Alfonso San Miguel , Patrice Mélinon , Xavier Blase , Florent Tournus , Damien Connetable et al.
High Pressure Research, 2002, 22 (3-4), pp.539-544. ⟨10.1080/08957950212454⟩
Article dans une revue hal-00715986 v1
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Introduction to Density Functional Theory

Xavier Blase
Pavarini, E.; Koch, E.; Zhang, S. Many-Body Methods for Real Materials, 9, Forschungszentrum Jülich GmbH Zentralbibliothek Verlag, 2019, Schriften des Forschungszentrums Jülich Modeling and Simulation, 978-3-95806-400-3
Chapitre d'ouvrage hal-03070870 v1

Matière condensée : organisation et dynamique

Claude Arnold , Marie-France Beaufort , Loïc Bertrand , Xavier Blase , Christine Boeglin et al.
Rapport de conjoncture du comité national de la recherche scientifique : Édition 2014, CNRS Éditions, 2015, 978-2-271-08613-6
Chapitre d'ouvrage hal-01461528 v1

Microscopic growth mechanisms

Xavier Blase , Jean-Christophe Charlier
A. Loiseau; P. Launois-Bernede; P. Petit; S. Roche; J.P. Salvetat. Understanding Carbon Nanotubes: From Basics to Applications, 677, Springer, 2006, Lecture notes in physics, 978-3-540-26922-9
Chapitre d'ouvrage hal-03070894 v1