Recent Publications

Myrta Gruening

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  1. Title: Second harmonic generation in h-BN and MoS2 monolayers: Role of electron-hole interaction

    Author(s): Gruening M., Attaccalite C.

    Physical Review B (Rapid), 89, pp. 081102- (2014)

    doi: 10.1103/PhysRevB.89.081102

    We study second-harmonic generation in h-BN and MoS$_2$ monolayers using a novel \emph{ab initio} approach based on Many-body theory. We show that electron-hole interaction doubles the signal intensity at the excitonic resonances with respect to the contribution from independent electronic transitions. This implies that electron-hole interaction is essential to describe second-harmonic generation in those materials. We argue that this finding is general for nonlinear optical properties in nanostructures and that the present methodology is the key to disclose these effects.

  2. Title: Erratum: Second harmonic generation in h-BN and MoS2 monolayers: Role of electron-hole interaction

    Author(s): Gruening M., Attaccalite C.

    Physical Review B, 90, No. 19, pp. 199901- (November 2014)

    doi: 10.1103/PhysRevB.90.199901

  3. Title: Nonlinear optics from an ab initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors

    Author(s): Attaccalite C., Gruening M.

    Physical Review B, 88, No. 23, pp. 235113- (Dec 11 2013)

    doi: 10.1103/PhysRevB.88.235113

    We present an ab initio real-time-based computational approach to study nonlinear optical properties in condensed matter systems that is especially suitable for crystalline solids and periodic nanostructures. The equations of motion and the coupling of the electrons with the external electric field are derived from the Berry-phase formulation of the dynamical polarization [Souza et al., Phys. Rev. B 69, 085106 (2004)]. Many-body effects are introduced by adding single-particle operators to the independent-particle Hamiltonian. We add a Hartree operator to account for crystal local effects and a scissor operator to correct the independent particle band structure for quasiparticle effects. We also discuss the possibility of accurately treating excitonic effects by adding a screened Hartree-Fock self-energy operator. The approach is validated by calculating the second-harmonic generation of SiC and AlAs bulk semiconductors: an excellent agreement is obtained with existing ab initio calculations from response theory in frequency domain [Luppi et al., Phys. Rev. B 82, 235201 (2010)]. We finally show applications to the second-harmonic generation of CdTe and the third-harmonic generation of Si.

  4. Title: Time-dependent density functional theory study of charge transfer in collisions

    Author(s): Avendaño-Franco G., Piraux B., Gruening M., Gonze X.,

    Theoretical Chemistry Accounts, 131, pp. 1289 - (2012)


  5. Title: Implementation and testing of Lanczos-based algorithms for Random-Phase Approximation eigenproblems

    Author(s): Gruening M., Marini A., Gonze X.

    Computational Materials Science, 50, pp. 2148-2156 (2011)


  6. Title: Local-field and excitonic effects in the optical response of α-alumina

    Author(s): Marinopoulos A.G., Gruening M.,

    Phys. Rev. B, 83, pp. 195129- (2011)


  7. Title: Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation

    Author(s): Attaccalite C., Gruening M., Marini.A.,

    Phys. Rev. B, 84, pp. 245110 - (2011)


  8. Title: Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si

    Author(s): Gruening M., Shaltaf R., Rignanese G-M.,

    Phys. Rev. B, 81, pp. 035330- (2010)


  9. Title: Electronic properties of interfaces and defects from many-body perturbation theory: Recent developments and applications

    Author(s): Giantomassi M., Stankovski M., Shaltaf R., Gruening M., Bruneval F., Rinke P., Rignanese G-M.,

    physica status solidi (2010)

    doi: 10.1002/pssb.201046094

  10. Title: Electronic properties of zircon and hafnon from many-body perturbation theory

    Author(s): Shaltaf R., Rangel T., Gruening M., Gonze X., Rignanese G., Hamann D.R.,

    Physical Review B, 79, pp. 195101 - (2009)


  11. Title: Yambo: An ab initio tool for excited state calculations

    Author(s): Marini A., Hogan C., Gruening M., Varsano D.

    Comp. Phys. Comm., 180, pp. 1392- (2009)


  12. Title: Exciton-plasmon states in nanoscale materials: breakdown of the Tamm-Dancoff approximation

    Author(s): Gruening M., Marini A., Gonze X.

    Nano Letters, 9, pp. 2820-2824 (2009)


  13. Title: Comment on “Huge Excitonic Effects in Layered Hexagonal Boron Nitride”

    Author(s): Wirtz L., Marini A., Gruening M., Attaccalite C., Kresse G., Rubio A.,

    Physical Review Letters, 100, pp. 189701- (2008)


  14. Title: Macroscopic limit of time-dependent density-functional theory for adiabatic local approximations of the exchange-correlation kernel

    Author(s): Gruening M., Gonze X.

    Physical Review B, 76, pp. 035126- (2007)


  15. Title: Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

    Author(s): Gruening M., Marini A., Rubio A.

    Journal of Chemical Physics, 124, pp. 15408- (2006)


  16. Title: Effect of spatial nonlocality on the density functional band gap

    Author(s): Gruening M., Marini A., Rubio A.,

    Physical Reviews B, 74, pp. 161103- (2006)


  17. Title: Improved Description of Chemical Barriers with Generalized Gradient Approximations (GGAs) and Meta-GGAs

    Author(s): Gruening M., Gritsenko O., Baerends E.,

    Journal of Physical Chemistry A., 108, pp. 4459-4469 (2004)


  18. Title: Performance of Density Functionals for Calculating Barrier Heights of Chemical Reactions Relevant to Astrophysics

    Author(s): Andersson S, Gruening M.,

    Journal of Physical Chemistry A, 108, pp. 7621-7636 (2004)


  19. Title: Exchange-correlation energy and potential as approximate functionals of occupied and virtual Kohn–Sham orbitals: Application to dissociating H2

    Author(s): Gruening M., Gritsenko O., Baerends E.

    Journal of Chemical Physics, 118, pp. 7183- (2003)


  20. Title: STO and GTO field-induced polarization functions for H to Kr

    Author(s): Chong D., Gruening M., , Baerends E.

    Journal of Computational Chemistry, 24, pp. 1582-1591 (2003)


  21. Title: The Failure of Generalized Gradient Approximations (GGAs) and Meta-GGAs for the Two-Center Three-Electron Bonds in He2+, (H2O)2+, and (NH3)2+

    Author(s): Gruening M., Gritsenko O., van Gisbergen S., Baerends E.,

    Journal of Chemical Physics A, 105, pp. 9211- (2002)


  22. Title: On the required shape corrections to the local density and generalized gradient approximations to the Kohn–Sham potentials for molecular response calculations of (hyper)polarizabilities and excitation energies

    Author(s): Gruening M., Gritsenko O., van Gisbergen S., Baerends E,

    Journal of Chemical Physics, 116, pp. 9591- (2002)


  23. Title: Exchange potential from the common energy denominator approximation for the Kohn–Sham Green’s function: Application to (hyper)polarizabilities of molecular chains

    Author(s): Gruening M., Gritsenko O., Baerends.,

    Journal of Chemistry Physics, 116, pp. 6435- (2002)


  24. Title: Shape corrections to exchange-correlation potentials by gradient-regulated seamless connection of model potentials for inner and outer region

    Author(s): Gruening M., Gritsenko O V., van Gisbergen S., Baerends J.

    Journal Chemical Physics, 114, pp. 652- (2001)


  25. Title: Density Functional Study of the Photoactive Yellow Protein’s Chromophore

    Author(s): Sergi A., Gruening M., Ferrario M., Buda F.,

    Journal of Physical Chemistry B, 105, pp. 4386 -4391 (2001)