Research paperTheoreticalEfficient computation of optical excitations in two-dimensional materials with the Xatu codeAlejandro José Uría-Alvarez, Juan José Esteve-Paredes, M. A. García-Blázquez, Juan José PalaciosComputer Physics Communications·2023·10.1103/PhysRevB.21.4656·arXiv:2307.01572AbstractHere we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density funcional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods.Read more
Simulated monolayer hBN system used as a benchmark two-dimensional material for excitonic calculations.No measurements recordedBNStudied MaterialExpand
Simulated monolayer MoS₂ system used to demonstrate the Xatu Bethe-Salpeter implementation.9 propertiesMoS₂Studied MaterialExpand
Research paperTheoreticalEfficient computation of optical excitations in two-dimensional materials with the Xatu codeAlejandro José Uría-Alvarez, Juan José Esteve-Paredes, M. A. García-Blázquez, Juan José PalaciosComputer Physics Communications·2023·10.1103/PhysRevB.21.4656·arXiv:2307.01572AbstractHere we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density funcional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods.Read more
Simulated monolayer hBN system used as a benchmark two-dimensional material for excitonic calculations.No measurements recordedBNStudied MaterialExpand
Simulated monolayer MoS₂ system used to demonstrate the Xatu Bethe-Salpeter implementation.9 propertiesMoS₂Studied MaterialExpand
Research paperTheoreticalEfficient computation of optical excitations in two-dimensional materials with the Xatu codeAlejandro José Uría-Alvarez, Juan José Esteve-Paredes, M. A. García-Blázquez, Juan José PalaciosComputer Physics Communications·2023·10.1103/PhysRevB.21.4656·arXiv:2307.01572AbstractHere we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density funcional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods.Read more
Simulated monolayer hBN system used as a benchmark two-dimensional material for excitonic calculations.No measurements recordedBNStudied MaterialExpand
Simulated monolayer MoS₂ system used to demonstrate the Xatu Bethe-Salpeter implementation.9 propertiesMoS₂Studied MaterialExpand
Research paperTheoreticalEfficient computation of optical excitations in two-dimensional materials with the Xatu codeAlejandro José Uría-Alvarez, Juan José Esteve-Paredes, M. A. García-Blázquez, Juan José PalaciosComputer Physics Communications·2023·10.1103/PhysRevB.21.4656·arXiv:2307.01572AbstractHere we describe an efficient numerical implementation of the Bethe-Salpeter equation to obtain the excitonic spectrum of semiconductors. This is done on the electronic structure calculated either at the simplest tight-binding level or through density funcional theory calculations based on local orbitals. We use a simplified model for the electron-electron interactions which considers atomic orbitals as point-like orbitals and a phenomenological screening. The optical conductivity can then be optionally computed within the Kubo formalism. Our results for paradigmatic two-dimensional materials such as hBN and MoS2, when compared with those of more sophisticated first-principles methods, are excellent and envision a practical use of our implementation beyond the computational limitations of such methods.Read more
Simulated monolayer hBN system used as a benchmark two-dimensional material for excitonic calculations.No measurements recordedBNStudied MaterialExpand
Simulated monolayer MoS₂ system used to demonstrate the Xatu Bethe-Salpeter implementation.9 propertiesMoS₂Studied MaterialExpand