Tutorials
Lumen
Lumen is an ab-initio (first-principles) computational code designed for studying excited states and response properties of materials using many-body perturbation theory. It is developed as a scientific software package to model the electronic and optical behavior of solids, nanostructures, and low-dimensional systems beyond standard density-functional theory (DFT). Lumen is a fork of the Yambo code, which means it began as a derivative of Yambo’s source code and inherits the same core many-body perturbation theory capabilities. The initial goal of Lumen is to maintain compatibility with Yambo (particularly versions 5.3/5.4), including using the same executable names and interfaces where possible, while gradually developing its own features and improvements. Currently, Lumen has expanded functionality with new methods such as exciton-phonon coupling, Kerr spectroscopy, non-linear optics, magnetoelectric coefficients and simulations of pump-probe ultrafast experiments.
Yambo
The Yambo wiki documentation is an educational and reference resource that supports users of the Yambo software. Its main portal, the Main Page, serves as an organised gateway to the comprehensive technical and educational material available on the wiki. The wiki is designed to assist both new and experienced users in understanding, installing, and using the Yambo code effectively. It emphasises not only practical instructions, but also the theoretical foundations of the methods implemented in the software. The Main Page begins with a philosophy statement encouraging users to read, learn, run, and cite — reflecting the goal of combining theoretical knowledge with practical application. It clearly outlines how the documentation is organised to guide users through the stages of understanding and using Yambo.
Octopus
Octopus is an ab-initio (first-principles) computational software designed for quantum simulations of electrons and their dynamics, particularly using density-functional theory (DFT) and its time-dependent extension (TDDFT). Octopus is developed to perform virtual experiments on electronic systems ranging from atoms and molecules to nanostructures and periodic solids. It can simulate both ground-state properties and real-time dynamics of electrons under external fields, enabling studies of optical responses, excited-state behavior, and light-matter interactions.
EPW
The Electron-Phonon Wannier (EPW) module is a core component of the Quantum ESPRESSO suite that enables efficient and accurate calculations of electron-phonon interactions using Wannier function interpolation techniques. EPW bridges first-principles electronic structure and phonon calculations with materials properties that depend on electron-phonon coupling such as electrical transport properties (conductivity, mobility), superconductivity (using Eliashberg theory) or phonon-assisted optical absorption. EPW uses maximally-localized Wannier functions to efficiently interpolate electronic and vibrational properties from coarse to fine grids, thus enabling accurate calculations of electron-phonon coupling-related properties that would otherwise be computationally prohibitive.
i-PI
i-PI is a force engine written in Python 3 with the goal of performing standard and advanced molecular simulations. The implementation is based on a client-server paradigm, where i-PI acts as the server and deals with the propagation of the nuclear dynamics, whereas the calculation of the potential energy, forces and the potential energy part of the pressure virial is delegated to one or more instances of an external code, acting as clients. Thus, i-PI effectively decouples the problem of evolving the ionic positions and the problem of computing the system-specific properties
QDD
QDD is the acronym for Quantum Dissipative Dynamics, a set of theories developed to account for incoherent dynamical correlations in clusters and molecules. Dynamical correlations are correlations beyond mean field dynamics. Incoherent ones become dominant in far off equilibrium situations attained for large excitation energies and are responsible for dissipative behaviors.
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