Yambo: publications

Publications

About Yambo

The primary reference for Yambo is the article:

Yambo: an ab initio tool for excited state calculations
Andrea Marini, Conor Hogan, Myrta Grüning, Daniele Varsano
Comp. Phys. Comm. 180, 1392 (2009). [pdf]

Auxililary material: Sample input files and databases needed to run the basic calculations described in the paper are distributed with the code. To reproduce the more demanding well-converged spectra shown in Fig. 8, users can download from here (size 20 Mb) the Abinit and Yambo input files and the Yambo databases directly.

Using Yambo

Below is a list of publications that have made use of Yambo (or as it was known originally, SELF). If you have any additions to the list, please mail yambo@yambo-code.org,

Last updated: 24/07/2010

Publications by year

2010

79
Ab initio optoelectronic properties of SiGe nanowires: Role of many-body effects
Palummo M., Amato M., Ossicini S.
Phys. Rev. B 82, 073305 (2010),
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78
Silicon and Germanium Nanostructures for Photovoltaic Applications: Ab-Initio Results
Stefano Ossicini, Michele Amato, Roberto Guerra, Maurizia Palummo and Olivia Pulci
Nanoscale Res. Lett. (2010) 1-13
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77
Quasiparticle and Optical Properties of Rutile and Anatase TiO$_{2}$
Wei Kang, Mark S. Hybertsen
Phys. Rev. B 82,085203 (2010)
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76
Many-body effects on the electronic and optical properties of Si nanowires from ab-initio approaches
M. Palummo, S. Ossicini , and R. Del Sole
Physica Status Solidi B, 247, 2089(2010)
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75
Convergence study of neutral and charged defect formation energies in Si nanowires
R. Rurali, M. Palummo, X. Cartoixa
Phys. Rev. B 81, 235304 (2010)
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74
Spontaneous formation of surface antisite defects in the stabilization of the Sb-rich GaSb(001) surface
Conor Hogan, Rita Magri, Rodolfo Del Sole
Phys. Rev. Lett. 104, 157402 (2010)

73
Oxidation of dimers at the Si(100) surface studied by first-principles simulation of high-resolution EELS
L. Caramella, C. Hogan, G. Onida, R. Del Sole
Phys. Status Solidi B, 247, 1946 (2010)
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72
Optical properties of GaSb(001)--c(2x6): the role of surface antisite defects
Conor Hogan, Rita Magri, Rodolfo Del Sole
Phys. Status Solidi B, 247, 1960 (2010)
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71
Ab initio investigation of the groundstate, electronic, and optical properties of polyyne and cumulene prototypes
Carlo Motta, Marco Cazzaniga, Andrea Bordoni, Katalin Gaal-Nagy
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70
Electronic excitations in complex systems: beyond density functional theory for real materials
S. Botti
Mémoire d’Habilitation à Diriger des Recherches, Lyon, France(2010)
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69
Self-energy and excitonic effects in the electronic and optical properties of TiO₂ crystalline phases
Letizia Chiodo, Juan Maria García-Lastra, Amilcare Iacomino, Stefano Ossicini, Jin Zhao, Hrvoje Petek, Angel Rubio
Phys. Rev. B 82, 045207 (2010)
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68
Structure and optical properties of the Sb-stabilized GaSb(001) surface
Conor Hogan, Rita Magri, Rodolfo Del Sole
Proceedings of the 12th International Conference on the Formation of Semiconductor Interfaces (ICFSI-12)
phys. stat. sol (c) 7(2) 177 (2010)
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67
Anomalous molecular orbital variation upon adsorption on wide band gap insulator
Wei Chen, Christoph Tegenkamp, Herbert Pfnür, Thomas Bredow
J. Chem. Phys. 132, 214706 (2010)
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66
Giant excitonic exchange splitting in Si nanowires
M. Palummo, F. Iori, R. Del Sole, S.Ossicini
Physical Review B 81, 121303(R) (2010)
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65
Designing materials for plasmonic systems
Martin G. Blaber, Matthew D. Arnold, Michael J. Ford
J. Phys.: Condens. Matter 22 095501, (2010).
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64
Elementary oxygen electrode reactions in the aprotic Li-air battery
J. S. Hummelshøj, J. Blomqvist, S. Datta, T. Vegge, J. Rossmeisl, K. S. Thygesen, A. C. Luntz, K. W. Jacobsen, and J. K. Nørskov
J. Chem. Phys. 132, 071101 (2010)
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63
Strong charge-transfer excitonic effects and Bose-Einstein exciton-condensate in graphane
Pierluigi Cudazzo, Claudio Attaccalite, Ilya V. Tokatly, and Angel Rubio
Phys. Rev. Lett. 104, 226804 (2010).
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62
Anisotropic excitonic effects in the energy loss function of hexagonal boron nitride
S. Galambosi, L. Wirtz, J. A. Soininen, J. Serrano, A. Marini, S. Huotari, A. Rubio,, K. Hämäläinen
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61
Many body effects in the excitation spectrum of a defect in SiC
M. Bockstedte, A. Marini, O. Pankratov, A. Rubio
Phys. Rev. Lett. 105, 026401 (2010)
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60
Excitonic effects in the optical properties of CdSe nanowires
J. G. Vilhena, S. Botti, M. A. L. Marques
Appl. Phys. Lett. 96, 123106 (2010)
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59
Doped graphene as tunable electron-phonon coupling material
Attaccalite, Claudio; Wirtz, Ludger; Lazzeri, Michele; Mauri, Francesco; Rubio, Angel
Nano Lett., 2010, 10 (4), pp 1172–1176
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58
Quasiparticle calculations of the electronic properties of ZrO₂ and HfO₂ polymorphs and their interface with Si
M. Grüning, R. Shaltaf, G.-M. Rignanese
Phys. Rev. B 81, 035330 (2010)
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57
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
J. M. Garcia-Lastra, C. Rostgaard, A. Rubio, K. S. Thygesen
Physical Review B 80, 245427 (2009)
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56
Graphene on metals: a Van der Waals density functional study
M. Vanin, J. J. Mortensen, A. K. Kelkkanen, J. M. Garcia-Lastra, K. S. Thygesen, K. W. Jacobsen
Phys. Rev. B 81, 081408(R) (2010)
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55
Tailoring electronic and optical properties of TiO2: nanostructuring, doping and molecular-oxide interactions
Chiodo, L., García-Lastra, J. M., Mowbray, D. J., Iacomino, A., Rubio, A
Computational Studies of New Materials: From Nanostructures to Bulk Energy Conversion Materials, Ed. T. F. George, D. Jelski, R. R. Letfullin and G. Zhang, World Scientific (2010)
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54
Optical to UV Spectra of Sandwiches of Benzene and Transition Metal Atoms.Time Dependent DFT and Many-body Calculations
J.I. Martínez, J.M. García-Lastra, M.J. López, J.A. Alonso
Journal of Chemical Physics 132, 044314 (2010)
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53
Image Charge Effects on Molecular Electronic Levels at Different Surfaces
J. M. Garcia-Lastra, A. Rubio, K. S. Thygesen
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2009

52
Theoretical Spectroscopy of Boron Nitride Nanotubes and Graphene
L. Wirtz
Mémoire d’Habilitation à Diriger des Recherches, Lille, France(2009)
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51
High-resolution electron energy loss spectra of reconstructed Si(100) surfaces: First-principles study
Lucia Caramella, Conor Hogan, Giovanni Onida, and Rodolfo Del Sole
Phys. Rev. B 79, 155447 (2009)
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50
Theory of dielectric screening and electron energy loss spectroscopy at surfaces
Conor Hogan, Maurizia Palummo and Rodolfo Del Sole
Comptes Rendus Physique, 10, 560 (2009)
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49
Electronic properties and dielectric response of surfaces and nanowires of silicon from ab-initio approaches
M. Palummo, F. Iori, R. Del Sole and S. Ossicini
Superlattices and Microstructures, 46, 234 (2009)

48
Ab-initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
Maurizia Palummo, Conor Hogan, Francesco Sottile, Paolo Bagalá, and Angel Rubio
J. Chem. Phys. 131, 084102 (2009)
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47
Electronic, vibrational, and superconducting properties of CaBeSi: First-principles calculations
C. Bersier, A. Floris, A. Sanna, G. Profeta, A. Continenza, E. K. U. Gross, and S. Massidda
Phys. Rev. B 79, 104503 (2009)
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46
Stability and Electronic Properties of TiO2 Nanostructures With and Without B and N Doping
D. J. Mowbray, J. I. Martinez, J. M. Garcia Lastra, K. S. Thygesen and K. W. Jacobsen
J. Phys. Chem. C, 113 (28), pp 12301–12308 (2009)
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45
Fermi velocity renormalization in doped graphene
C. Attaccalite, and A. Rubio
Physica Status Solidi B, 246(11) 2523 (2009)
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44
Optical and Vibrational Properties of Boron Nitride Nanotubes
L. Wirtz and A. Rubio
Springer Lecture Notes in Nanoscale Science and Technology 6, 105 - 148 (2009)
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43
Ab-initio band structure of doped graphene
C. Attaccalite, A. Grüeneis, T. Pichler, A. Rubio
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42
Defects Identified in SiC and Their Implications
M Bockstedte, A. Marini, A. Gali, O. Pankratov and A. Rubio
Silicon Carbide and Related Materials 2007, Book Series: Materials Science Forum 600, 285 - 290 (2009)
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41
Multiband superconductivity in Pb, H under pressure and CaBeSi from ab-initio calculations
C. Bersier, A. Floris, P. Cudazzo, G. Profeta, A. Sanna, F. Bernardini, M. Monni, S. Pittalis, S. Sharma, H. Glawe, A. Continenza, S. Massidda, E.K.U. Gross
J. Phys. Condens. Matter 21, 164209 (2009)
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40
Phonon surface mapping of graphite: disentangling quasi-degenerate phonon dispersions
A. Grüneis, C. Attaccalite, A. Rubio, D. V. Vyalikh, S. L. Molodtsov, J. Fink, R. Follath, W. Eberhardt, B. Büchner, and T. Pichler
Phys. Rev. B 80,085423 (2009)
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39
Role of Coulomb interaction in the superconducting properties of CaC6 and H under pressure
S. Massidda, F. Bernardini, C. Bersier, A. Continenza, P. Cudazzo, A. Floris, H. Glawe, M. Monni, S. Pittalis, G. Profeta, A. Sanna, S. Sharma, E.K.U. Gross
Supercond. Sci. Technol. 22 034006(2009)
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38
Exciton-plasmon states in nanoscale materials: breakdown of the Tamm-Dancoff approximation
M. Grüning, A. Marini and X. Gonze
Nano Letters, 9, 2820 (2009)
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37
Angle-resolved photoemission study of the graphite intercalation compound KC₈: A key to graphene
A. Grüneis, C. Attaccalite, A. Rubio, D. V. Vyalikh, S. L. Molodtsov, J. Fink, R. Follath, W. Eberhardt, B. Büchner, and T. Pichler
Phys. Rev. B 80,075431 (2009)
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36
Electronic structure and electron-phonon coupling of doped graphene layers in KC₈
A. Grüneis, C. Attaccalite, A. Rubio, D. V. Vyalikh, S. L. Molodtsov, J. Fink, R. Follath, W. Eberhardt, B. Büchner, and T. Pichler
Phys. Rev. B 79, 205106 (2009)
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35
Reduced quantum confinement effect and electron-hole separation in SiGe nanowires
Michele Amato Maurizia Palummo and Stefano Ossicini
Phys. Rev. B 79, 201302(R) (2009)
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34
Reflectance-anisotropy spectroscopy and surface differential reflectance spectra at the Si(100) surface: Combined experimental and theoretical study
M. Palummo, N. Witkowski, O. Pluchery, R. Del Sole, and Y. Borensztein
Phys. Rev. B 79, 035327 (2009).
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2008

33
Ab Initio finite temperature excitons
A. Marini
Phys. Rev. Lett. 101, 106405 (2008).
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32
Tight-binding description of the quasiparticle dispersion of graphite and few-layer graphene
A. Gruneis, C. Attaccalite, L. Wirtz, H. Shiozawa, R. Saito, T. Pichler, and A. Rubio
Phys. Rev. B 78, 205425 (2008).
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31
Optical saturation driven by exciton confinement in molecular-chains: a TDDFT study
D. Varsano, A. Marini, and A. Rubio.
Phys. Rev. Lett. 101, 133002 (2008)
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30
Ab Initio Description of High-Temperature Superconductivity in Dense Molecular Hydrogen
P. Cudazzo, G. Profeta, A. Sanna, A. Floris, A. Continenza, S. Massidda, and E. K. U. Gross
Phys. Rev. Lett. 100, 257001 (2008).
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29
Electron-Electron Correlation in Graphite: A Combined Angle-Resolved Photoemission and First-Principles Study
A. Gruneis, C. Attaccalite, T. Pichler, V. Zabolotnyy, H. Shiozawa, S. L. Molodtsov, D. Inosov, A. Koitzsch, M. Knupfer, J. Schiessling, R. Follath, R. Weber, P. Rudolf, L. Wirtz, and A. Rubio
Phys. Rev. Lett. 100, 037601 (2008)
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28
Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite
Michele Lazzeri, Claudio Attaccalite, Ludger Wirtz, and Francesco Mauri
Phys. Rev. B 78, 081406(R) (2008)
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27
Comment on "Huge Excitonic Effects in Layered Hexagonal Boron Nitride"
L. Wirtz, A. Marini, M. Gruning, C. Attaccalite, G. Kresse, and A. Rubio,
Phys. Rev. Lett. 100, 189701 (2008).
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26
Many-body corrections and optical properties of graphene nanoribbons
D. Prezzi, D. Varsano, A. Ruini, A. Marini, and E. Molinari,
Phys. Rev. B 77, 041404(R) (2008)
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2007

25
Two-band superconductivity in Pb from ab initio calculations
A. Floris, A. Sanna, S. Massidda, and E. K. U. Gross
Phys. Rev. B 75, 054508 (2007)
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24
Superconducting properties of MgB₂ from first principles
A. Floris, A. Sanna, M. Luders, G. Profeta, N.N. Lathiotakis, M.A.L. Marques, C. Franchini, E.K.U. Gross, A. Continenza, S. Massidda
Physica C 456, 45 (2007).
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23
Optical properties of one-dimensioanal pgraphene polymers: the case of polyphenanthrene
D. Prezzi, D. Varsano, A. Ruini, A. Marini, and E. Molinari,
Phys. Stat. Sol. (b) 244, 4124 (2007).
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22
Advanced Correlation Functionals: Application to Bulk Materials and Localized Systems
P. García-González, J.J. Fernández, A. Marini and A. Rubio,
J. Phys. Chem. A., 111 12458 (2007).
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21
Absorption of BN nanotubes under the influence of a perpendicular electric field
C. Attacalite, L. Wirtz, A. Marini and A. Rubio,
Phys. Stat. Sol. (b) 244, 4288 (2007).
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20
From Si nanowires to porous silicon: The role of excitonic effects
M. Bruno, M. Palummo, A. Marini, R. Del Sole, S. Ossicini
Phys. Rev. Lett. 98, 036807 (2007).
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19
Anisotropic gap of superconducting CaC₆: A first-principles density functional calculation.
A. Sanna,G. Profeta, A. Floris,A. Marini, E.K.U. Gross, S. Massidda,
Phys. Rev. B 75, 020511(R) (2007).
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2006

18
Ab initio calculation of many-body effects on the EEL spectrum of the C(100) surface
M. Palummo, O. Pulci, A. Marini, L. Reining, R. Del Sole,
Phys. Rev. B 74, 235431 (2006)
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17
Effect of spatial nonlocality on the density functional band gap.
M. Gruning, A. Marini, and A. Rubio,
Phys. Rev. B 74, 161103(R) (2006).
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16
First-Principles Description of Correlation Effects in Layered Materials.
A. Marini, P. Garcia-Gonzalez, and A. Rubio.
Phys. Rev. Lett., 96, 136404 (2006).
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15
Excitons in boron nitride nanotubes: dimensionality effects.
L. Wirtz, A. Marini, and A. Rubio.
Phys. Rev. Lett. 96, 126104 (2006).
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14
Density functionals from many-body perturbation theory: the bandgap for semiconductors and insulators.
M. Gruning, A. Marini, and A. Rubio,
J. Chem. Phys. 124, 154108 (2006)
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13
An exact Coulomb cutoff technique for supercell calculations.
C. A. Rozzi, D. Varsano, A. Marini, E. K. U. Gross, and A. Rubio,
Phys. Rev. B 73, 205119 (2006).
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2005

12
Excitons in germanium nanowires: Quantum confinement, orientation, and anisotropy effects within a first-principles approach.
M. Bruno, M. Palummo, A. Marini, R. Del Sole, V. Olevano, A. N. Kholod, and S. Ossicini,
Phys. Rev. B 72, 153310 (2005).
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11
Reflectance anisotropy spectra of the diamond (100)-(2x1) surface: Evidence of strongly bound surface state excitons.
M. Palummo, O. Pulci, R. Del Sole, A. Marini, M. Schwitters, S.R. Haines, K.H. Williams, D.S. Martin, P. Weightman. J.E. Butler,
Phys. Rev. Lett., 94, 087404 (2005).
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2004

10
Electron linewidths of wide-gap insulators: excitonic effects in LiF.
A. Marini, A. Rubio,
Phys. Rev. B 70, 081103(R) (2004)
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9
Accurate band mapping via photoemission from thin films
A. Mugarza, A. Marini, T. Strasser, W. Schattke, A. Rubio, F.J. Garc\'ia de Abajo, J. Lobo, E.G. Michel, J. Kuntze, J.E. Ortega,
Physical Review B 69, 115422 (2004)
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8
Optical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first principles approach
A.G. Marinopoulos, L. Wirtz, A. Marini, V. Olevano, A. Rubio, and L. Reining,
Appl. Phys. A, 78, 1157 (2004).
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2003

7
Ab-initio calculation of the exchange--correlation kernel in extended systems .
G. Adragna, R. Del Sole and A. Marini,
Phys. Rev. B 68, 165108 (2003).
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6
Dynamical excitonic effects in metals and semiconductors
A. Marini, R. Del Sole,
Phys. Rev. Lett., 91, 176402 (2003).
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5
Bound excitons in time-dependent density-functional theory: Optical and energy-loss spectra.
A. Marini, R. Del Sole, and A. Rubio,
Phys. Rev. Lett., 91, 256402 (2003).
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2002

4
Quasiparticle bandstructure effects on the d hole lifetimes of copper within the GW approximation
A. Marini, R. Del Sole, A. Rubio e G. Onida,
Phys. Rev. B 66, 161104(R) (2002).
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3
First-principles calculation of the plasmon resonance and of the reflectance spectrum of Silver in the GW approximation
A. Marini, R. Del Sole e G. Onida,
Phys. Rev. B 66, 115101 (2002)
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2
Quasiparticle electronic structure of Copper in the GW approximation
A. Marini, G. Onida e R. Del Sole,
Phys. Rev. Lett., 88, 016403 (2002).
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2001

1
Plane-wave DFT-LDA calculation of the electronic structure and absorption spectrum of copper.
A. Marini, G. Onida e R. Del Sole,
Phys. Rev. B, 64, 195125 (2001).
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