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Rafael R. Del Grande

Computational Physicist

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In production

  1. Ab initio resonant Raman in single and double wall zigzag carbon nanotubes R. R. Del Grande, D. A. Strubbe
  2. First and second order resonant Raman with excited-state relaxation effects R. R. Del Grande, D. A. Strubbe
  3. Ab initio exciton-phonon interations in monolayer and bilayer MoS2 and WSe2 s R. R. Del Grande, D. A. Strubbe
  4. Ab initio exciton-phonon interations in cubic, tetragonal and ortorhombic CH3NH3PbI3 R. R. Del Grande, D. A. Strubbe
  5. Anisotropic Strain in low-angle twisted bilayer WSe2 R. R. Del Grande, D. A. Strubbe
  6. Consequences of H sp3 doping in the electronical and optical properties of carbon nanotubes. R. R. Del Grande, D. A. Strubbe, M. G. Menezes, R. B. Capaz
  7. BerkeleyGW-4.x: A portable exascale-ready software package for electronic excited-state properties of materials. M. Del Ben, Z. Li, F. H. da Jornada, D. Y. Qiu, D. A. Strubbe, D. Vigil-Fowler, A. Altman, B. A. Barker, A. Cepelloti, A. Chamapagne, Y. Chan, M. R. Filip, S. Gant , R. R. Del Grande, J. Harber, C. Hu, W. Huhn, O. Hull, W. Kim, M. H. Naik, C. S. Ong, S. Rafaely-Abramson, J. Ruan, W. Tang, P. Thomas, D. Weinberg, M. Wu, F. Zhao, F. Zhang, J. B. Neaton, J. R. Deslippe and S. G. Louie

Pre prints

  1. Revisiting excited state forces from many-body Green's function formalism: approximations and benchmark. R. R. Del Grande, D. A. Strubbe arxiv
  2. Multi scale calculation of light-induced interlayer changes in low-angle twisted bilayer WSe2 R. R. Del Grande, D. A. Strubbe arxiv

Published papers

  1. Highly Anisotropic Quasi-Direct Organic Metal Halide Hybrids: A Platform for Polarization-Sensitive Optoelectronics. R. Karkee, R. R. Del Grande, Y. Lee, J. Yoo, A. Ben-Akacha, B. Ma, M. T. Pettes, D. A. Strubbe. Advanced Materials Technologies, e02565 (2026). DOI [PDF]
  2. How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supecells. R. R. Del Grande, D. A. Strubbe. Physical Review B, 112, 165118 (2025). DOI [PDF] Jupyter Notebook and Data at Zenodo
  3. Flat bands and gaps in twisted double trilayer graphene. F. J. Culchac, R. R. Del Grande, M. G. Menezes, R. B. Capaz. Physical Review B, 111, 075111 (2025). DOI [PDF]
  4. Home experiments: a hands-on adaptation of the Experimental Physics II course at UFRJ for remote teaching. A. R. Hernández, A. M. Gomes, E. H.C.P. Sinnecker, R. R. Del Grande, R. B. Capaz, S. C. Cardoso. Rev. Bras. Ensino Fís. 43 (2021). DOI (in Portuguese) [PDF]
  5. Flat bands and gaps in twisted double bilayer graphene. F. J. Culchac, R. R. Del Grande, R. B. Capaz, L. Chico, E. S. Morell. Nanoscale 12, 5014–5020 (2020). DOI [PDF]
  6. Energy barriers for collapsing large-diameter carbon nanotubes. R. R. Del Grande, A. F. Fonseca, R. B. Capaz. Carbon 159, 161–165 (2020). DOI [PDF]
  7. Layer breathing and shear modes in multilayer graphene: a DFT-vdW study. R. R. Del Grande, M. G. Menezes, R. B. Capaz. J. Phys.: Condens. Matter 31, 295301 (2019). DOI [PDF]
  8. From Nanoscale Wetting Towards Enhanced Oil Recovery. R. Giro, M. B. Steiner, P. W. Bryant, R. R. Del Grande, M. Engel. Offshore Technology Conference Brasil, 27–29 (2015). DOI [PDF]
  9. Multi-scale modeling of wetting: effects of surface roughness. R. Giro, P. W. Bryant, M. B. Steiner, Rafael R. Del Grande, C. Feger, M. Engel. CILAMCE 2014 - XXXV Iberian Latin American Congress on Computational Methods in Engineering (2014). [PDF]

Others

  1. Consequences of H Doping in the Electronic and Optical Properties of Carbon Nanotubes Ph.D. thesis. Advisors: Marcos G. Menezes, Rodrigo B. Capaz PDF
  2. Influence of van der Waals corrections on multi-layer graphene/graphite systems in Density Functional Theory Master thesis. Advisors: Marcos G. Menezes, Rodrigo B. Capaz PDF