edrixs 0.1.2

An open source toolkit for simulating RIXS spectra based on ED

EDRIXS is an open source toolkit for simulating XAS and RIXS spectra based on exact diagonalization of model Hamiltonians. It was started as part of COMSCOPE project in the Center for Computational Material Spectroscopy and Design, Brookhaven National Laboratory and is now maintained and developed in collaboration between the Condensed Matter Physics and Materials Science Division and the National Syncrotron Light Source II.

• Free software: GNU General Public License Version 3

• Documentation: https://edrixs.github.io/edrixs.

• Launch a MyBinder Session to try the code.

Features

• ED solver

• XAS spectra

• RIXS spectra

How to cite

If you are using the EDRIXS code to do some studies and would like to publish your great works, it would be really appreciated if you can cite the following paper:

EDRIXS: An open source toolkit for simulating spectra of resonant inelastic x-ray scattering, Y.L. Wang, G. Fabbris, M.P.M. Dean and G. Kotliar, Computer Physics Communications,243, 151 (2019), arXiv:1812.05735.

Usage

For Linux users we suggest installing with anaconda.

$ conda create --name edrixs_env python=3.10
$ conda activate edrixs_env
$ conda install -c conda-forge edrixs

For Windows and macOS machines, we suggest using docker. See https://edrixs.github.io/edrixs for more details.