AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
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Updated
Sep 19, 2024 - Python
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Tool to help you analyze and visualize the results from Quantum Espresso (Band structure BS, DOS, pDOS)
Post-processing toolkit for electronic structure calculations
This PyQt app allows loading an image of a band structure and add a parabolic fit to calculate the effective mass
This project provides an interface simulating probed part of the BZ depending on the position of the slit and the setup parameters (rotation, tilt). It can be useful in the real beamtime which is very valuable.
Electron-Phonon Interactions with Empty Lattice Approximation
Band Structure and Density of States computation of the Brillouin Zone.
Data repository for the research paper 'Quasiparticle band structure and excitonic optical response in V2O5 bulk and monolayer'.
Codes and data used in our paper 'Deep learning approach to genome of two-dimensional materials with flat electronic bands'
Semi-empirical tight-binding computation of the electronic structure of semiconductors
Band structure computation using empirical pseudopotentials
General purpose Slater-Koster tight-binding library for electronic structure calculations
Matplotlib wrapper for WIEN2k post-processing
Tight-binding suite code for electronic structure of nanomaterials
The project represents an extendable Python framework for the electronic structure computations based on the tight-binding method and transport modeling based on the non-equilibrium Green's function (NEGF) method. The code can deal with both finite and periodic system translated in one, two or three dimensions.
This can construct the tight-binding model and calculate energies
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
Probabilistic machine learning for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data
Scientific Python package for tight-binding calculations in solid state physics
FDF files for relaxation, PDOS and Denchar calculations in SIESTA 4.0.2 version as well as 4.1v and PSML supported version
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