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aces

A wrapper for many computational codes of thermal conductivity

acousticphononcodelib

Useful codes for acoustic phononic crystal calculations

coulombic-charges

Computes potentials and total energy of a 3D configuration of ideal point charges

dft-book

A book on modeling materials using VASP, ase and vasp

dmft

dynaphopy

Phonon Analysis from Molecular Dynamics Data

ednn_molecule

This model is buid to use ednn to calculate the total energy of a bunch of molecules

electronphononcoupling

Post-processing of electron-phonon coupling calculations from Abinit

hf_method

Restricted Hartree-Fock method for computation of total energy of water

image_tvg

Texture descriptors for images based on geometric total variation energy density

incar

A generic INCAR file for the density functional theory package VASP

julia-phonons

Julia codes to play with Phonons

magcalc

MagCalc calculates finite temperatures properties such as: magnetization, entropies (magnetic, lattice and total), free energies and others as functions of temperature and applied magnetic field.

minidft

MiniDFT is a minimalist version of Quantum ESPRESSO that performs only LDA total energy and gradient calculations. The purpose of miniDFT is to explore new parallelization schemes, programming languages, programming models and computer architectures, and evaluate their suitability for plane-wave DFT calculations. These types of experiments will be more easily done with MiniDFT than with QE, because the current version of MiniDFT is significantly smaller than QE.

modulation

Modulation of the crystal structures using phonons obtained from DFT calculations.

molecularcrystalphononanimation

A set of scripts for generating GIF animations of phonon modes in molecular crystals.

nnp

Applying Behler's symmetry function and neural network approach to data-derived total energies in condensed matter Physics

onetep_phonopy

Tools for linear-scaling phonon calculations; using onetep for the DFT and phonopy for pre/post-processing

phonolammps

LAMMPS interface for phonon calculations using phonopy

phonon-dispersion

Calculation of phonon dispersion

phonon-transmission

Harmonic and cubic-order phonon transmission calculations from molecular dynamics trajectories

phonon_structure_factor_calculations

Example for NaCl based almost entirely on phonopy

phonons

A collection of structures, force constants and phonon data obtained from first-principles calculations

phonons-1

Develop a code for phonon calculation within DFT+DMFT formalism.

predict_etot_dhf

Predicts the total energies and enthalpies of formation of metal-nonmetal compounds from their composition.

sphfluid

An implementation of the SPH algorithm with an interpretation of the total energy and pressure of the system.

splitacp

MATLAB code for phonon calculations using split-ACP

surfaces

Scripts for generating molecule surface interface total energy calc

vasp-dft-tutorial

General outline of how to perform DFT calculation using VASP with some advanced calculation topics as well

vasp-matlab

Scripts for creating, reading, visualizing, analyzing data, etc for files for DFT calculations using VASP.