kcantosh

kcantosh's repositories

atpos

quick code for permutations of atom positions for a many-atom system input in PWscf

Language:Python000

berkeleygw-scripts

Set of input templates and shell scripts to run an elecltronic bandstructure calculation with BerkeleyGW from scratch

Language:Shell010

dft-book

A book on modeling materials using VASP, ase and jasp

Language:Python020

EMT

Calculate simple semiconductor properties from effective mass theory using python

Language:PythonGPL-2.0000

ferret

Ferret is a copy-detection tool, locating duplicate text or code in multiple text documents or source files.

Language:C++020

inter_vasp

Inter_vasp is a utility program for preparing and analysing periodic DFT calculations.

Language:C020

ising-monte-carlo

Statistical Mechanics 2D Ising Model Simulations

Language:Shell020

lev00

L. N. Kantorovich, User-friendly visualisation program for ab initio DFT codes VASP, SIESTA, QE and QUICKSTEP, 1996-2012, unpublished.

Language:Fortran020

A set of Python scripts for generating a potential energy surface (PES) for the shearing of a material using the PWSCF program within Quantum ESPRESSO. It does this by defining two slabs in the simulation cell and calculates the energy of a grid of points representing one slab moving relative to the other. The outputs from PWSCF are read and converted into a format gnuplot can read to make a graphic representing the PES.

Language:PythonBSD-2-Clause020

ml-qe-project

dft & machine learning for materials characterization

Language:CApache-2.0020

MRI-T2

Language:MATLABGPL-3.0020

phonopy_vasp

This is a bash script which enable us to calculate forces of displacemented crystal structure made by Phonopy using VASP code. It's tested on a Linux cluster system.

Language:Shell000