This one came in after the Allocations Committee Meeting. Popping it back on the stack. Ray On 3/19/15, 4:59 PM, "[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: Alejandro Lopez Bezanilla Applicant's institution: ANL Applicant's division: MSD Project Name: DopingP Project title: Transport Properties Of Doped Phosphorene Nanoribbons Associated funding: Other Systems: Science: I will perform a numerical study of electronic transport properties of chemically modified phosporene monolayers. By means of first-principle calculations a self-consistent scattering potential will be derived for substitutions with rows II and III elements. The quantum-mechanical Landauer-Buttiker approach will be used to evaluate the conductivities of doped systems with various impurity concentrations. Quantum interference effects at zero temperature will be modeled to show the effect on the band gap of randomly distributed defects over 1 micrometer long P nanoribbons. The expected mobility gaps created upon doping may lead to greater efficiency in the design of new black-P based devices. Project description: As with previous projects developed in Blues, I will use a mixed of density functional theory based method with quantum transport codes.

SIESTA code as compiled by the LCRC team will be extensively used to generated the energetic description of various doped systems. The codes run with an excellent performance on 1 node/16 cores. In the order of 400 jobs, running in 1 core each are expected to produce the data for the second part of the project.

A code based on the Landauer-Buttiker approach will compute transmission coefficients of the defected systems. The code is currently running in Blues with a linear scalability on up to 16 nodes.

Both codes are implemented in Fortran and use standard MPI parallelization. Several publications have been produced along the FY2014 using this approaches.

Industry partnership: Project URL: Requested allocation: 375000 Q1: 0 Q2: 100000 Q3: 125000 Q4: 150000 Justification: Storage requirements: 1 TB

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