jghan7 / rdmft_octopus

This repository contains the code and detailed explanation of the Reduced Density Matrix Functional Theory method as implemented in

Project content

In this project we give the code that performs Reduced Density Matrix Functional Theory (RDMFT) calculations within the Octopus TDDFT open-source software https://octopus-code.org/wiki/Main_Page. The code is written in Fortran and cannot be ran with this file alone. If you are interested in running the code you need to download it from the Octopus repository https://gitlab.com/octopus-code/octopus. The purpose of this project is to provide detailed explanation of the structure of the RDMFT code. Instructions on how to run the code can be found in https://octopus-code.org/wiki/Tutorial:RDMFT. For calculation performed using this code have a look at https://pubs.acs.org/doi/abs/10.1021/acsphotonics.9b00648,https://aip.scitation.org/doi/10.1063/1.5142502, https://pubs.rsc.org/en/content/articlelanding/2015/CP/C5CP00351B#!divAbstract. Detailed description of how to achieve converged results using this code could be found here: https://pubs.acs.org/doi/suppl/10.1021/acsphotonics.9b00648/suppl_file/ph9b00648_si_001.pdf