Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Hyowon Park Applicant's institution: ANL Applicant's division: MSD Project Name: Organics_DMFT Project title: DFT and DMFT studies of strongly correlated organics Associated funding: Other Systems: Science: We will study the electronic structure and electron-phonon coupling of strongly correlated organic materials. Organic materials have very small bandwidth, therefore similar as oxides, some of organic materials such as k-organic salts show strongly correlated electronic behavior including Mott transitions, superconductivity, and charge ordering. The project will study the electronic properties of these materials using DFT+DMFT as functions of pressure and also molecular conformations. We will also compute the strength of electron-phonon couplings and study the effect of different phonon modes on the correlated electronic structure. Project description: For the calculation of correlated electronic properties of organic materials, we will use the DFT+DMFT method based on the plane-wave VASP code and DMFT code using continuous-time quantum Monte Carlo (CTQMC). Both VASP and CTQMC codes are parallelized, and scales linearly with the number of cpus. These codes are already complied in LCRC Blues machines and the PI has been using it for dmft_for_oxides project. For the electron-phonon coupling calculation, we will use the EPW code (http://epw.org.uk/) based on quantum-espresso code. Both EPW and quantum-espresso codes are freely available, therefore the PI will compile it or use it if they are already installed. The expected number of project member is only one PI. Industry partnership: Project URL: Requested allocation: 300000 Q1: 0 Q2: 100000 Q3: 100000 Q4: 100000 Justification: Storage requirements: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System