First-Principles Modeling of Nonlinear Interactions in Materials

INVITED · MAR-A12 · ID: 3677535

Presentations

  • ORAL · Invited

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    Publication: M. Houtput, L. Ranalli, C. Verdi, S. Klimin, S. Ragni, C. Franchini, and J. Tempere, First-principles theory of nonlinear long-range electron-phonon interaction, Physical Review B 111, 184320 (2025). DOI: 10.1103/PhysRevB.111.184320

    Presenters

    • Matthew S Houtput

      • University of Antwerp

    Authors

    • Matthew S Houtput

      • University of Antwerp

    • Luigi Ranalli

      • University of Vienna

    • Carla Verdi

      • University of Queensland

    • Serghei Klimin

      • University of Antwerp

    • Stefano Ragni

      • University of Vienna

    • Cesare Franchini

      • University of Vienna & University of Bologna
      • University of Vienna

    • Jacques Tempere

      • University of Antwerp

    View abstract →

  • ORAL · Invited

    –

    Publication: [1] Density-functional approach to nonlinear-response coefficients of solids. X. Gonze and J.-P. Vigneron, Phys. Rev. B 39, 13120 (1989)
    [2] Adiabatic density-functional perturbation theory. X. Gonze, Phys. Rev. A52, 1096 (1995).
    [3] Density-functional theory of the nonlinear optical susceptibility: Application to cubic semiconductors. A. Dal Corso and F. Mauri and A. Rubio, Phys. Rev. B 53, 15638 (1996)
    [4] Anharmonic effects in the phonons of III--V semiconductors: first principles calculations. A. Debernardi, Solid State Communications 113, 1 (2000).
    [5] Phonons and related crystal properties from density-functional perturbation theory. S. Baroni, S. de Gironcoli, A. Dal Corso and P. Giannozzi. Rev. Mod. Phys. 73, 515 (2001).
    [6] Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory. M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005)
    [7] Electron-phonon beyond Fröhlich: dynamical quadrupoles in polar and covalent solids. G. Brunin et al, Phys. Rev. Lett. 125, 136601 (2020)
    [8] Natural optical activity from density-functional perturbation theory. A. Zabalo and M. Stengel. Phys. Rev. Lett. 131, 086902 (2023).
    [9] Variational density functional perturbation theory for metals. X. Gonze, S. Rostami and Ch. Tantardini. Phys. Rev. B 109, 014317 (2024).
    [10] Ensemble density functional perturbation theory: Spatial dispersion in metals. A. Zabalo and M. Stengel. Phys. Rev. B 109, 245116 (2024).
    [11] Approximations in first-principles volumetric thermal expansion determination. S. Rostami and X. Gonze. Phys. Rev. B 110, 014103 (2024).
    [12] Anisotropic temperature-dependent lattice parameters and elastic constants from first principles. S. Rostami, M. Giantomassi and X. Gonze. npj Comput. Materials, 11, 271 (2025)
    [13] Temperature dependence of the electronic structure of semiconductors and insulators. S. Poncé and Y. Gillet and J. Laflamme Janssen and A. Marini and M. Verstraete and X. Gonze. J. Chem. Phys. 143, 102813 (2015).
    [14] Predominance of non-adiabatic effects in zero-point renormalization of the electronic band gap. A. Miglio et al, npj Comput. Materials, 6, 167 (2020).

    Presenters

    • Xavier Gonze

      • Universite catholique de Louvain

    Authors

    • Xavier Gonze

      • Universite catholique de Louvain

    View abstract →

  • ORAL · Invited

    –

    Publication: [1] M. Veithen, X. Gonze and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005).
    [2] J. E. Sipe and E. Ghahramani, Phys. Rev. B 48, 11705 (1993).
    [3] H. Wang, S. Mu, and C. G. Van de Walle, Appl. Phys. Lett. 126, 041901 (2025).

    Presenters

    • Haochen Wang

      • University of California, Santa Barbara

    Authors

    • Haochen Wang

      • University of California, Santa Barbara

    View abstract →

  • ORAL · Invited

    –

    Publication: References:
    [1] Y. Cao et al., Optical Materials Express 13, 152 (2023).
    [2] L. Chen et al., Applied Physics Letters 105, 112903 (2013).
    [3] Z. Zhang et al., Physical Review B 110, L100101 (2024).
    [4] S. Prosandeev, C. Paillard and L. Bellaiche, Physical Review Letters 132, 196901 (2024).
    [5] Z. Jiang et al., Physical Review B 109, 165414 (2024).
    [6] S. Prosandeev, C. Paillard and L. Bellaiche, Physical Review B 110, L220102 (2024).

    Presenters

    • Sergey Prosandeev

      • University of Arkansas

    Authors

    • Sergey Prosandeev

      • University of Arkansas

    • Laurent Bellaiche

      • University of Arkansas

    • Zhijun Jiang

      • Xi'an Jiaotong University

    • Charles Paillard

      • University of Arkansas

    • Hongjun Xiang

      • Fudan Univ

    View abstract →