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abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

airss4vasp

AIRSS works together with VASP.

alamode

Ab initio simulator for thermal transport and lattice anharmonicity

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

ca-nac

Concentric Approximation - Non-adiabatic Coupling

caicheng

本科毕业设计

ce-tddft

Real-time TDDFT for Quantum-Espresso

cp2k

Quantum chemistry and solid state physics software package

dft2kp-effective-kp-models

Calculates kp matrix elements using the DFT / Quantum Espresso eigenstates.

dft_qe_beginner_tutorial

Esercitazioni DFT con quantum espresso

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

elasticity

Command-line programs to manipulate sets of elastic constants

elasticpost

POST code for second order elastic constant

elastool

A toolkit for automatic calculation and analysis of elastic constants

electrontb

Construct electronTB and implement many-body interactions within mean-field approximation

espresso

fourphonon

Our paper has been submitted for journal review and currently you can refer to our arXiv version: arXiv:2104.04895. We highly recommend you put your related questions in 'Discussions' section.

giftbte

An efficient deterministic solver for phonon BTE

hefei-namd

ab-initio nonadiabatic molecular dynamics program

honeycomb_matlab_2

Calculation of bandstructres, hopping integral, wannier function, density of states, etc. of Honeycomb. Coded in matlab

ifermi

Fermi surface generation, analysis and visualisation.

interphon

Interfacial Phonon code

magnetickp

A package for quickly constructing k·p models of magnetic and non-magnetic crystals

magnetictb

mcsolver

A user friendly tools using Monte Carlo simulations for estimation of Curie temperature

mcu

Modeling and Crystallographic Utilities

mdanalysis

MDAnalysis is a Python library to analyze molecular dynamics simulations.

microllg

C/Python code for solving Landau-Lifshitz-Gilbert equation on a 2D square lattice in presence of spin-transfer torque

msgcorep

An offline corepresentation database and tool set for 1651 magnetic space groups.