# yambo: An ab initio tool for excited state calculations

@article{Marini2009yamboAA,
title={yambo: An ab initio tool for excited state calculations},
author={Andrea Marini and Conor Hogan and Myrta Gr{\"u}ning and Daniele Varsano},
journal={Comput. Phys. Commun.},
year={2009},
volume={180},
pages={1392-1403}
}
yambo is an ab initio code for calculating quasiparticle energies and optical properties of electronic systems within the framework of many-body perturbation theory and time-dependent density functional theory. Quasiparticle energies are calculated within the GW approximation for the self-energy. Optical properties are evaluated either by solving the Bethe-Salpeter equation or by using the adiabatic local density approximation. yambo is a plane-wave code that, although particularly suited for… Expand
622 Citations
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#### References

SHOWING 1-10 OF 137 REFERENCES
The GW method
• Physics
• 1998
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensivelyExpand
Electronic excitations: density-functional versus many-body Green's-function approaches
• Physics
• 2002
Electronic excitations lie at the origin of most of the commonly measured spectra. However, the first-principles computation of excited states requires a larger effort than ground-state calculations,Expand
Ab initio calculation of the quasiparticle spectrum and excitonic effects in Li 2 O
• Physics
• 1997
We report an ab initio calculation of the binding energies and the nature of the excitonic states in the near-gap absorption spectrum of a real solid, ${\mathrm{Li}}_{2}$O. We calculate theExpand
octopus: a first-principles tool for excited electron-ion dynamics.
• Physics
• 2003
We present a computer package aimed at the simulation of the electron–ion dynamics of finite systems, both in one and three dimensions, under the influence of time-dependent electromagnetic fields.Expand
Ab Initio Calculation of Self-Energy Effects on Optical Properties of GaAs(110)
• Physics
• 1998
We present a first-principles calculation of self-energy effects on the optical properties of the GaAs(110) surface. Three main results are obtained. (a) The self-energy shifts for the valence bandsExpand
Plane-wave DFT-LDA calculation of the electronic structure and absorption spectrum of copper
• Physics
• 2001
We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within density functional theory in the local density approximation, including theExpand
Optical saturation driven by exciton confinement in molecular chains: a time-dependent density-functional theory approach.
• Physics, Medicine
• Physical review letters
• 2008
The failure of simple local and semilocal functionals is shown to be linked to the lack of memory effects, spatial ultranonlocality, and self-interaction corrections, which get smaller as the gap reduces, in which case such simple approximations do perform better. Expand
NEW METHOD FOR CALCULATING THE ONE-PARTICLE GREEN'S FUNCTION WITH APPLICATION TO THE ELECTRON-GAS PROBLEM
A set of successively more accurate self-consistent equations for the one-electron Green's function have been derived. They correspond to an expansion in a screened potential rather than the bareExpand
Ab initio calculation of ε 2 ( ω ) including the electron-hole interaction: Application to GaN and CaF 2
• Materials Science
• 1999
We present a computationally efficient first-principles scheme to calculate e2(v) for crystalline insulators, including the electron-hole interaction. The effective Hamiltonian for electron-holeExpand
Exact coulomb cutoff technique for supercell calculations
• Physics
• 2006
Received 23 December 2005; revised manuscript received 31 March 2006; published 26 May 2006 We present a reciprocal space analytical method to cut off the long range interactions in supercellExpand