Original author(s) | Development status Active | |
![]() | ||
Developer(s) Conor Hogan, Myrta Gruning, Daniele Varsano, Davide Sangalli, Andrea Ferretti, Pedro Melo, Ryan McMillan, Fabio Affinito, Alejandro Molina-Sanchez, Henrique Miranda Initial release 2008; 9 years ago (2008) Stable release 4.1.2 / 20 December 2016; 3 months ago (2016-12-20) Repository github.com/yambo-code/yambo |
Late late show w craig kilborn yambo
Yambo is a computer software package for studying many-body theory aspects of solids and molecule systems. It calculates the excited state properties of physical systems from first principles, e.g., from quantum mechanics law without the use of empirical data. Parts of it are open-source software released under a GNU General Public License (GPL).
Contents
- Late late show w craig kilborn yambo
- Excited state properties
- Physical systems
- Theoretical methods and approximations
- Numerical details
- Technical details
- User interface
- System requirements portability
- Non GPL part
- References
Excited state properties
Yambo can calculate:
Physical systems
Yambo can treat molecules and periodic systems (both metallic an insulating) in three dimensions (crystalline solids) two dimensions (surfaces) and one dimension (e.g., nanotubes, nanowires, polymer chains). It can also handle collinear (i.e., spin-polarized wave functions) and non-collinear (spinors) magnetic systems.
Typical systems are of the size of 10-100 atoms, or 10-400 electrons, per unit cell in the case of periodic systems.
Theoretical methods and approximations
Yambo relies on 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 calculated either by solving the Bethe–Salpeter equation or by using the adiabatic local density approximation within time-dependent density functional theory.
Numerical details
Yambo uses a plane waves basis set to represent the electronic (single-particle) wavefunctions. Core electrons are described with norm-conserving pseudopotentials. The choice of a plane-wave basis set enforces the periodicity of the systems. Isolated systems, and systems that are periodic in only one or two directions can be treated by using a supercell approach. For such systems Yambo offers two numerical techniques for the treatment of the Coulomb integrals: the cut-off and the random-integration method.
Technical details
User interface
System requirements, portability
Non-GPL part
Part of the YAMBO code is not released in the GPL version, these are the features implemented in the non-GPL part: