JuDFTteam/aiida-kkr

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

Language: Python - Size: 295 MB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 14 - Forks: 10

aymen-mahmoudi/Analyzer-Simulator

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.

Language: Python - Size: 187 KB - Last synced: 2 days ago - Pushed: 2 days ago - Stars: 0 - Forks: 0

JuDFTteam/masci-tools

Post-processing toolkit for electronic structure calculations

Language: Python - Size: 115 MB - Last synced: 3 days ago - Pushed: 3 days ago - Stars: 16 - Forks: 10

aymen-mahmoudi/Effective-mass-fitting

This PyQt app allows loading an image of a band structure and add a parabolic fit to calculate the effective mass

Language: Python - Size: 55.1 MB - Last synced: 3 days ago - Pushed: 4 days ago - Stars: 0 - Forks: 0

JuDFTteam/aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

Language: Python - Size: 452 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 13 - Forks: 7

band-unfolding/bandup

BandUP: Band Unfolding code for Plane-wave based calculations

Language: Fortran - Size: 22.6 MB - Last synced: 5 days ago - Pushed: about 3 years ago - Stars: 93 - Forks: 51

alejandrojuria/tightbinder

General purpose Slater-Koster tight-binding library for electronic structure calculations

Language: Python - Size: 21.3 MB - Last synced: 12 days ago - Pushed: 4 months ago - Stars: 12 - Forks: 6

santoshkumarradha/pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

Language: Python - Size: 10.7 MB - Last synced: 17 days ago - Pushed: 9 months ago - Stars: 44 - Forks: 8

dean0x7d/pybinding

Scientific Python package for tight-binding calculations in solid state physics

Language: C++ - Size: 1.89 MB - Last synced: 12 days ago - Pushed: 8 months ago - Stars: 182 - Forks: 67

cometscome/TightBinding.jl

This can construct the tight-binding model and calculate energies

Language: Jupyter Notebook - Size: 374 KB - Last synced: 22 days ago - Pushed: 6 months ago - Stars: 83 - Forks: 16

shamim-hussain/graphene_bulk_nanoribbon_tightbinding

Nearest neighbor tight-binding estimation of band structures of bulk and nano-ribbon (Armchair and Zigzag) graphene.

Language: MATLAB - Size: 4.62 MB - Last synced: about 2 months ago - Pushed: over 3 years ago - Stars: 7 - Forks: 6

cohsh/elphem

Electron-Phonon Interactions with Empty Lattice

Language: Python - Size: 376 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

freude/NanoNet

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.

Language: Jupyter Notebook - Size: 3.21 MB - Last synced: about 1 month ago - Pushed: 5 months ago - Stars: 29 - Forks: 11

santoshkumarradha/dirac-annihilation

Repo for paper on Dirac annihilation

Language: Jupyter Notebook - Size: 11.8 MB - Last synced: about 2 months ago - Pushed: almost 4 years ago - Stars: 2 - Forks: 1

hungpham2017/mcu

Modeling and Crystallographic Utilities

Language: Python - Size: 85.9 MB - Last synced: about 1 month ago - Pushed: about 1 year ago - Stars: 41 - Forks: 20

RemiHelleboid/BzMeshBandsDos

Band Structure and Density of States computation of the Brillouin Zone.

Language: C++ - Size: 32.3 MB - Last synced: 10 days ago - Pushed: 10 days ago - Stars: 11 - Forks: 4

Anupam-Bh/ML_2D_flat_band

Codes and data used in our paper 'Deep learning approach to genome of two-dimensional materials with flat electronic bands'

Language: Python - Size: 85.4 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 4 - Forks: 2

aromanro/EmpiricalPseudopotential

Band structure computation using empirical pseudopotentials

Language: C++ - Size: 111 KB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 4 - Forks: 4

TITAN-FZJ/TITAN

Tight-binding suite code for electronic structure of nanomaterials

Language: Fortran - Size: 14.7 MB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 3 - Forks: 2

Augusto-de-Lelis-Araujo/VASProcar-Python-tools-for-DFT-calculations

Python 3 code for extracting information and results from the following VASP output files (CONTCAR, KPOINTS, OUTCAR, PROCAR, DOSCAR, LOCPOT, PARCHG and vasprun.xml) or QE output files (scf.in, scf.out, nscf.in, nscf.out, bands.in, bands.out, projwfc.in, projwfc.out, "filband", "filproj".projwfc_up and "filpdos".pdos_atm#_wfc).

Language: Python - Size: 267 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 5 - Forks: 3

rubel75/fold2Bloch-Wien2k

Unfolding of first-principle electronic band structure

Language: Fortran - Size: 1.41 MB - Last synced: 8 months ago - Pushed: about 1 year ago - Stars: 12 - Forks: 5

rubel75/fold2Bloch-VASP

Unfolding the band structure of a supercell obtained with VASP

Language: Fortran - Size: 510 KB - Last synced: 7 months ago - Pushed: over 1 year ago - Stars: 22 - Forks: 15

LaurentNevou/Q_kp_multiband_ZB_strain

Computes the electronic band structure of bulk ZB semiconductor with k.p models WITH STRAIN

Language: MATLAB - Size: 73.2 KB - Last synced: 8 months ago - Pushed: about 3 years ago - Stars: 11 - Forks: 1

LaurentNevou/Q_kp_multiband_WZ_strain

Computes the electronic band structure of bulk Wurtzite semiconductors

Language: MATLAB - Size: 275 KB - Last synced: 8 months ago - Pushed: about 3 years ago - Stars: 6 - Forks: 0

LaurentNevou/Q_band_ZB_3dplot

Computes and plot the electrons distribution in the ZB Brillouin zone

Language: MATLAB - Size: 181 KB - Last synced: 8 months ago - Pushed: over 2 years ago - Stars: 4 - Forks: 1

LaurentNevou/Q_band_ZB

Computes the electronic band structure of Zinc Blende semiconductor

Language: MATLAB - Size: 4.12 MB - Last synced: 8 months ago - Pushed: over 2 years ago - Stars: 12 - Forks: 2

LaurentNevou/Light_PhotonicCrystal_2D

Band diagram and Field of 2D photonic cristal

Language: MATLAB - Size: 2.15 MB - Last synced: 8 months ago - Pushed: about 3 years ago - Stars: 33 - Forks: 12

LaurentNevou/Q_kp_multiband_ZB

Computes the electronic band structure of bulk ZB semiconductor with various k.p models

Language: MATLAB - Size: 97.7 KB - Last synced: 8 months ago - Pushed: about 3 years ago - Stars: 11 - Forks: 7

ChangChunHe/draw_band_dos

A simple script to draw band structure and DOS diagram

Language: MATLAB - Size: 26.5 MB - Last synced: 8 months ago - Pushed: over 4 years ago - Stars: 4 - Forks: 1

beddalumia/OBCsDRUDE

Repository for the work published in Phys. Rev. B 102, 205123 (2020) "Drude weight in systems with open boundary conditions"

Language: MATLAB - Size: 5.67 MB - Last synced: 9 months ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 0

beddalumia/pyDrude

Repository for the Master-Thesis project on OBCs Drude weight (2019)

Language: Python - Size: 1.35 MB - Last synced: 9 months ago - Pushed: almost 3 years ago - Stars: 0 - Forks: 0

pritampanda15/Siesta

FDF files for relaxation, PDOS and Denchar calculations in SIESTA 4.0.2 version as well as 4.1v and PSML supported version

Language: Shell - Size: 6.21 MB - Last synced: 7 months ago - Pushed: 8 months ago - Stars: 16 - Forks: 20

arkavo/Band-Optimizer

Language: Gnuplot - Size: 139 MB - Last synced: 10 months ago - Pushed: about 2 years ago - Stars: 1 - Forks: 0

harrisonlabollita/w2kplot

Matplotlib wrapper for WIEN2k post-processing

Language: Python - Size: 10.7 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 9 - Forks: 2

NicoRenaud/pyBand

Band structure calculations for large systems

Language: Python - Size: 415 KB - Last synced: 10 months ago - Pushed: over 6 years ago - Stars: 1 - Forks: 1

jarvist/ApproxEffectiveMass

Effective mass from a (VASP?) bandstructure calculation via ApproxFun fitting to the bands, a WIP.

Language: Julia - Size: 36.1 KB - Last synced: about 2 months ago - Pushed: over 5 years ago - Stars: 8 - Forks: 1

mpes-kit/fuller

Probabilistic machine learning for reconstruction and parametrization of electronic band sturcture from photoemission spectroscopy data

Language: Jupyter Notebook - Size: 21 MB - Last synced: about 2 months ago - Pushed: 7 months ago - Stars: 10 - Forks: 0

AgungDanuWijaya/netDFT

netDFT : JAVA Density Functional Theory For

Language: Java - Size: 7.71 MB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

tpolakovic/SimpleQuantum

A Julia package for calculating properties of crystalline solids.

Language: Julia - Size: 55.7 KB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 11 - Forks: 0

aromanro/TightBinding

Semi-empirical tight-binding computation of the electronic structure of semiconductors

Language: C++ - Size: 108 KB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 12 - Forks: 8

emanuelm33/BinPo

BinPo: A code for electronic properties of 2D electron systems

Language: Python - Size: 22.3 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 6 - Forks: 2

santoshkumarradha/oxides-perspective

Codes and plots for 2D correlated Oxides review paper

Language: Jupyter Notebook - Size: 5.68 MB - Last synced: about 2 months ago - Pushed: about 3 years ago - Stars: 3 - Forks: 0

f-fathurrahman/ffr-ElectronicStructure.jl

Electronic structure calculations using Julia

Language: Julia - Size: 8.02 MB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 12 - Forks: 3

Dmitry-Skachkov/Band-PDOS-plot

Plot bands structure + pdos

Language: Gnuplot - Size: 319 KB - Last synced: about 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

mpes-kit/pesfit

Distributed multicomponent lineshape fitting routines and benchmarks for multidimensional spectroscopy and spectral imaging

Language: Python - Size: 7.21 MB - Last synced: 18 days ago - Pushed: almost 3 years ago - Stars: 1 - Forks: 0

rjrosati/band-structure

Simple band structure computation for Bravais-lattice materials in Python.

Language: Mathematica - Size: 617 KB - Last synced: over 1 year ago - Pushed: about 9 years ago - Stars: 1 - Forks: 8

wrs28/Kwant.jl

Julia binding to kwant

Language: Julia - Size: 44.9 KB - Last synced: 23 days ago - Pushed: over 4 years ago - Stars: 3 - Forks: 1