Grant 10K requested for Q1, Larry PoC, Pri 3. On Tue, Nov 25, 2014 at 05:44:40PM -0600, [email protected] wrote:

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: Material Science Division Project Name: dmft_for_oxides 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: The ab initio method we adopt is density functional theory (DFT) and its combination with dynamical mean field theory (DMFT). DFT+DMFT method can capture strong correlation effects of electrons in the context of realistic materials. We intend to obtain an accurate ground-state description of correlated materials including structure, total energy, density, and charge distributions. Excited-state properties can be also computed such as the one-particle spectral function and two-particle magnetic/charge response functions. Two-particle quantities can be calculated by sampling complicated vertex functions using massive quantum Monte Carlo calculations. These DFT+DMFT outputs can be directly compared to various spectroscopic experiments such as the photoemission, X-ray scattering, and neutron scattering experiments.

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. Industry partnership: Project URL: Requested allocation: 460000 Q1: 10000 Q2: 150000 Q3: 150000 Q4: 150000 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

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