This repository contains input and analysis scripts supporting the findings of *Hydrodynamic finite-size scaling of the thermal conductivity in glasses*, by A. Fiorentino, P. Pegolo, and S. Baroni.

Content:

- **README.md**: this file, information about the repository
- **IFC**: folder containing scripts to compute 2nd and 3rd order interatomic force constants
	- **in.aSi.IFC.lmp**: LAMMPS input file to compute the 2nd and 3rd order interatomic force constants of a configuration of amorphous silicon
	- **aSi.lmpdata**: LAMMPS data file with the initial state of a configuration of amorphous silicon with 216 atoms
- **VDSF**: folder containing scripts to compute the Vibrational Dynamic Structure Factor 
	- **aSi.config.xyz**: extended XYZ file with an optimized configuration of amorphous silicon with 4096 atoms
	- **aSi.VDSF.py**: python script to compute the Vibrational Dynamic Structure Factor of a configuration of amorphous silicon
	- **aSi.IFC2.dat**: 2nd order interatomic force constant of a configuration of amorphous silicon with 4096 atoms
	- **aSi.linewidth.N216.T???K.spline.npy**: scipy.interpolate.interp1d objects containing the interpolated linewidths of aSi at different temperatures
	- **data**: folder containing VDSF data for 10 different systems with 4096 atoms (needed for conductivity calculation)
- **conductivity**: folder containing scripts to compute the thermal conductivity
	- **N216**: folder relative to calculations on a 216-atom system
		- **replicated_atoms.xyz**: Configuration of amorphous silicon in EXTXYZ format (required by kALDo)
		- **Dyn.form**: 2nd order interatomic force constant of a configuration of amorphous silicon with 216 atoms (output of LAMMPS)
		- **THIRD**: 3rd order interatomic force constant of a configuration of amorphous silicon with 216 atoms (output of LAMMPS)
	- **N4096**: folder relative to calculations on a 4096-atom system
		- **replicated_atoms.xyz**: Configuration of amorphous silicon in EXTXYZ format (required by kALDo)
		- **second.npy**: 2nd order interatomic force constant of a configuration of amorphous silicon with 216 atoms (in numpy binary format)
	- **aSi.QHGK.py**: python script to compute the normal modes and the QHGK thermal conductivity of a 216-atom and a 4096-atom configurations of amorphous silicon
	- **aSi.hydro.ipynb**: jupyter notebook to compute the hydrodynamic extrapolation of the thermal conductivity of a 4096-atom configuration of amorphous silicon
- **optimized_configurations**: folder with all the optimized atomic configurations used in this work 
	- **aSi**: folder with aSi configurations
	- **aSiO2**: folder with aSiO2 configurations
	- **aSiC**: folder with aSiC configurations
- **potentials**: folder with the force fields used in this work
	- **Si.tersoff**: Tersoff force field for Si
	- **SiO.vashishta**: Vashishsta force field for SiO2
	- **SiC.vashishta**: Vashishsta force field for SiC
- **hydro_glasses**: version of the python package `hydro_glasses` used in this work