by D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, G. Prandini, P. Bonfà, M. O. Atambo, F. Affinito, M. Palummo, A. Molina-Sánchez, C. Hogan, M. Grüning, D. Varsano and A. Marini
Abstract:
yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon interactions to the implementation of a real-time propagation scheme for simulating linear and non-linear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools.
Reference:
D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, G. Prandini, P. Bonfà, M. O. Atambo, F. Affinito, M. Palummo, A. Molina-Sánchez, C. Hogan, M. Grüning, D. Varsano and A. Marini, “Many-body perturbation theory calculations using the yambo code”, In Journal of Physics: Condensed Matter, vol. 31, no. 32, pp. 325902, 2019.
Bibtex Entry:
@article{sangalli_many-body_2019,
	title = {Many-body perturbation theory calculations using the yambo code},
	volume = {31},
	issn = {0953-8984},
	url = {https://doi.org/10.1088/1361-648x/ab15d0},
	doi = {10.1088/1361-648X/ab15d0},
	abstract = {yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo’s capabilities include the calculation of linear response quantities (both independent-particle and including electron–hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron–phonon interactions to the implementation of a real-time propagation scheme for simulating linear and non-linear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools.},
	language = {en},
	number = {32},
	urldate = {2021-01-18},
	journal = {Journal of Physics: Condensed Matter},
	author = {Sangalli, D. and Ferretti, A. and Miranda, H. and Attaccalite, C. and Marri, I. and Cannuccia, E. and Melo, P. and Marsili, M. and Paleari, F. and Marrazzo, A. and Prandini, G. and Bonfà, P. and Atambo, M. O. and Affinito, F. and Palummo, M. and Molina-Sánchez, A. and Hogan, C. and Grüning, M. and Varsano, D. and Marini, A.},
	month = may,
	year = {2019},
	note = {Publisher: IOP Publishing},
	pages = {325902},
	file = {IOP Full Text PDF:C:\Users\abm50\Zotero\storage\D3EBZWXU\Sangalli et al. - 2019 - Many-body perturbation theory calculations using t.pdf:application/pdf},
}