# 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

#### Figures, Tables, and Topics from this paper

#### 622 Citations

Ab initio calculations of optical absorption spectra: solution of the Bethe-Salpeter equation within density matrix perturbation theory.

- Chemistry, Physics
- The Journal of chemical physics
- 2010

We describe an ab initio approach to compute the optical absorption spectra of molecules and solids, which is suitable for the study of large systems and gives access to spectra within a wide energy… Expand

Finite-Field Approach to Solving the Bethe-Salpeter Equation.

- Physics, Medicine
- Physical review letters
- 2019

We present a method to compute optical spectra and exciton binding energies of molecules and solids based on the solution of the Bethe-Salpeter equation and the calculation of the screened Coulomb… Expand

Many-body perturbation theory calculations using the yambo code.

- Materials Science, Physics
- Journal of physics. Condensed matter : an Institute of Physics journal
- 2019

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 are described. Expand

PySCF-NAO: An efficient and flexible implementation of linear response time-dependent density functional theory with numerical atomic orbitals

- Computer Science, Physics
- Comput. Phys. Commun.
- 2019

An algorithm and its implementation to calculate electronic excitations in molecules and clusters from first principles, using time-dependent density functional theory (TDDFT), and takes advantage of the sparsity generated by the finite support of the numerical atomic orbitals. Expand

All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals.

- Physics, Medicine
- The Journal of chemical physics
- 2020

An all-electron implementation of the GW+BSE formalism for molecules, using numeric atom-centered orbital (NAO) basis sets, and excellent convergence of the predicted low-lying excitations to the complete basis set limit is demonstrated. Expand

Self-consistent GW approach for the unified description of ground and excited states of finite systems

- Physics
- 2013

Ab initio methods provide useful tools for the prediction and characterization of material properties, as they allow to obtain information complementary to purely experimental investigations. The GW… Expand

The GW-Method for Quantum Chemistry Applications: Theory and Implementation.

- Physics, Medicine
- Journal of chemical theory and computation
- 2013

The GW-technology corrects the Kohn-Sham (KS) single particle energies and single particle states for artifacts of the exchange-correlation (XC) functional of the underlying density functional theory… Expand

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters

- Computer Science
- Comput. Phys. Commun.
- 2016

The molgw code that implements density-functional theory and many-body perturbation theory in a Gaussian basis set is summarized and the parallelization efficacy of the molgW code over several hundreds of processors is demonstrated. Expand

Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework

- Materials Science
- 2018

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the… Expand

Quasiparticle energies and optical excitations in the GaAs monolayer

- Physics
- 2014

Abstract Using first principles many-body theory methods (Green's function and Bethe Salpeter equation formalism) we calculated the electronic structure and optical properties of the GaAs monolayer.… Expand

#### 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 extensively… Expand

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 the… Expand

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 bands… Expand

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 the… Expand

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

- Physics
- 1965

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 bare… Expand

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-hole… Expand

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 supercell… Expand