The project looks OK to me, for 100K hours. P Mat Sci Larry Ciurtiss On 9/10/15, 1:00 PM, "[email protected] on behalf of John Blaas" <[email protected] on behalf of [email protected]> wrote:

Antia is quite anxious to start computations and I have already explained to her that she will need to submit a request for time next year as well. I see no issue in granting the time.

- JB

On Thu, Sep 10, 2015 at 8:35 AM, [email protected] <[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: Antia Sanchez Botana Applicant's institution: ANL Applicant's division: MSD Project Name: Materials_Genome_SCs Project title: Materials Genome Approach for Discovery of HTS Associated funding: Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the US DOE, Office of Science Other Systems: Science: This project uses density functional theory-based methods to predict both the crystal and electronic structures of candidate correlated electron materials and high temperature superconductors. Our goal will be to provide a survey and database of potential correlated electron materials, with the capability to identify trends, project promising directions and explore competing orders giving rise/enhancing superconductivity. Project description: We intend to create a framework for designing novel superconductors combining first principles electronic-structure tools, materials databases, and evolutionary algorithms, capable of exploring large configurational spaces.

In a first stage, this framework will be applied to transition metal nitrochlorides (TNCl (T= Ti, Zr, Hf)) and cuprates. We will use different doping mechanisms and atomic substitutions to design novel compositions. We will screen for local, configurational and thermodynamic stability to isolate new compounds with high probabibility of synthesis.

We will intensively use DFT codes such as VASP, WIEN2k and Quantum Espresso as well as crystal structure prediction methods that merge ab initio total energy calculations and a specific evolutionary algorithm like USPEX, CALYPSO and MAISE. These have been proven to be efficient for systems with up to 100-200 atoms/cell. Jobs requesting up to 10 nodes will be launched for a typical DFT-based calculation.

We plan to run intensive calculations of a 1000 different compounds containing up to 150 atoms/cell each. These calculations have proven to be efficiently run in related clusters in NERSC.

Industry partnership: Project URL: Requested allocation: 100000 Q1: 0 Q2: 0 Q3: 0 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 _______________________________________________ allocations-admins mailing list [email protected] https://lists.lcrc.anl.gov/mailman/listinfo/allocations-admins

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