Student-Faculty Programs Office
Summer 2017 Announcements of Opportunity

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Project:  First-Principles Quantum Mechanical Calculations of Materials
Disciplines:  Physics, Materials Science
Mentor:  Marco Bernardi, Assistant Professor, (EAS), bmarco@caltech.edu, Phone: 626-395-2515
Mentor URL:  http://bernardi.caltech.edu  (opens in new window)
Background:  SURF positions are available in the Bernardi group (http://bernardi.caltech.edu) in the Applied Physics and Materials Science department at Caltech. The group works at the intersection of solid state physics, materials science, and computer science. We develop and apply codes to study the electronic structure and electron dynamics in materials using first-principles quantum mechanical calculations.

Students with a strong background in physics, materials, and/or computer science who are willing to expand their knowledge by working at the intersection of these fields are particularly well suited. Specific requirements for each project are listed below. Two kinds of SURF projects, one focusing on computer science and code development and one focusing on materials physics, are available for highly motivated students. Preference will be given to students who are willing to extend their work into the academic year.

Please express your interest by writing an email to Prof. Marco Bernardi (bmarco@caltech.edu), cc-ing Dr. Luis Agapito (agapito@caltech.edu). Please enclose a CV and a list of relevant coursework.
Description:  Project 1 – Computer Science oriented project
The SURF student will contribute to the implementation and optimization of a code under development in the group, called PERTURBO (http://perturbo.caltech.edu), which computes electron interactions and dynamics in materials from first principles. The main tasks will include translating Python code into Fortran routines, parallelizing the code using a hybrid MPI / OpenMP scheme, profiling and benchmarking the performance, and documenting the code. One goal will be to optimize the code for high-performance supercomputers, and to achieve favorable scaling of the performance up to thousands of CPU cores. For this computer science oriented project, requirements include:
- Familiarity with the Linux platform in a high-performance computing environment.
- Knowledge of Python, and preferably of the SciPy and NumPy libraries.
- Experience with scientific programming in C/C++ or Fortran. A Python/Fortran hybrid will be used.
- Experience with both distributed- and shared-memory parallel programming. MPI and OpenMP will be used, and the ideal candidate would have taken ACM/CS 114 or equivalent classes.
Knowledge of the following is also desirable:
- Linear algebra, Fourier transforms, and related numerical methods
- Experience with version control software (Git, SVN)
- Parallel HDF5 library for I/O.
If you are excited about applying your computer science knowledge to cutting edge materials physics and real-world device problems, please apply!

Project 2 – Materials Physics oriented project(s)
One or two SURF positions are available to develop and apply theoretical models and related computer codes to study the following topics:
1) Charge transport in metal-organic perovskites (MOPs) with strong spin-orbit coupling. MOPs are promising materials for efficient solar cells and light emitting devices; in spite of the technological interest, their physics is still poorly understood. The project will assess how the spin-orbit coupling and the resulting spin texture and Rashba splitting affect carrier mobility and recombination. The student will develop tight-binding models and employ first-principles density functional theory calculations. The student will also analyze the vast amount of literature on the topic. Many research directions and extensions of the project are possible, depending on the student’s interests and results.
2) Auger electron-electron scattering processes, involving both valence and core electrons, for which the student will develop both analytical / simplified models, as well as first-principles calculations. One goal will be to develop an efficient computer code to compute the electron-electron coupling matrix elements and scattering rates. Additional goals may include application of many-body perturbation theory to put simple formulations of the problem on more rigorous grounds.
Students suitable for these projects include those who have taken courses in quantum mechanics, solid state physics, and/or condensed matter physics, and who are genuinely excited about developing theory and learning ab initio computational methods to study materials.
Student Requirements:  See project description
Programs:  This AO can be done under the following programs:

  Program    Available To
       SURF    Caltech students only 

Click on a program name for program info and application requirements.


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Problems with or questions about submitting an AO?  Call Jen Manglos of the Student-Faculty Programs Office at (626) 395-2885.
 
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