Dear Hyowon Park, Could you estimate how much more time you need between now and the end of March? In March the LCRC Allocations Committee meets to make decisions about the time allocations for Q3 and Q4 (April-Sept.). So the immediate decision is between now and March 31st, and the rest of your request can be added to your original request for Q3 and Q4. Regards, Ray ----------------------------------------- Ray Bair Argonne National Laboratory and the University of Chicago On 1/22/16, 11:06 AM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:
Hello,
A change in allocation has been requested:
Requester: hyowon (Hyowon Park) Project: dmft_for_oxides Title: DFT+DMFT Calculations of Transition Metal Oxides Description: A DFT+DMFT code consists of a DFT part and a DMFT part. Most of modern DFT codes are efficiently parallelized such that simulations of large supercells can be performed. A DMFT calculation requires an accurate convergence of the quantum Monte Carlo method. The quantum Monte Carlo simulation is scalable almost linearly as the number of cpus. These codes can be compiled using the Intel compilers and MPI which are already installed in LCRC machines. Therefore, the parallel calculation using the clusters in LCRC will be inevitable for performing precise and efficient DFT+DMFT simulations.
During FY 2015-16, I will perform DFT+DMFT calculations to study an accurate ground-state description of strongly correlated materials including structure, total energy, and magnetism as well as excited-state properties such as the one-particle spectral function and two-particle magnetic/charge response functions. Specifically, I will study the strong spin-lattice-charge coupling in La1/3Sr2/3FeO3 oxides, the magnetic susceptibility in CePd3 heavy fermions, the spin-state transition in LaCoO3, the metal-insulator transition in rare-earth nickelate thin films/superlattices, and the energetics of UO2 heavy fermions. These DFT+DMFT outputs can be directly compared to various spectroscopic experiments such as the photoemission, X-ray scattering, and neutron scattering experiments. Current: undetermined amount Justification:
Requested: 100000
A specific reason has been given: This year our project involves two persons (PI and his post-doc) and we need more computational time.
This needs to be approved and the final allocation amount decided upon.
Thank You, The LCRC Accounts System _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins