Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Hyowon Park Project Name: dmft_for_oxides Division: MSD Project title: DFT+DMFT Calculations of Transition Metal Oxides Associated funding: DOE Division of Basic Energy Sciences Other Systems: Science: This project aims to study electronic, magnetic and structural properties of transition metal oxides in both bulk and artificial structures including heterostructures and thin films. For this project, we use an ab-initio computational approach to describe materials with strongly correlated electrons. We study novel phases of these materials including the Mott insulating state, novel magnetism, and ferroelectricity as functions of different strain, dimensionality, pressure, and temperature. Our project can provide theoretical guides to design new functional materials in artificial structures which have been possible due to advanced experimental synthesis techniques, and can lead to the application to novel electronic or energy-related devices. Project 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. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 480000 Q1: 120000 Q2: 120000 Q3: 120000 Q4: 120000 Justification: Storage requirements: Thank You, The LCRC Accounts System