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Summer at Q-Chem 2019

Summer research topics promoted by Q-Chem

1. Development of capabilities to study chemical reaction paths

Effective automated tools to find equilibrium molecular structures, locate transition states in chemical reactions,
and trace minimum energy paths on the potential energy surface are critically important capabilities in any
successful electronic structure software. This project will make significant improvements to the algorithms and
methods available in Q-Chem for studying chemical reactions. The successful candidate will have hands-on
experience with using electronic structure software to study reaction mechanisms and thermochemistry, some
understanding of the concepts behind locating important points on the potential energy surface, and the ability to
prototype code in Python or C++.

2. High-performance core algorithms

As Q-Chem continues to improve the scope and performance of its core computational algorithms on modern
computer architectures, we seek to address several specific problems. Some examples include linear scaling
Coulomb and exact exchange, evaluation and tuning of the performance of integral and density functional codes
on modern computer architectures. The candidate will have experience with C, C++ or Fortran languages, and
some familiarity with core algorithms in electronic structure

 

About Summer at Q-Chem

Q-Chem is announcing a summer research program for graduate students and postdocs who are members of the Q-Chem
developer community. The goal of the program is to accelerate the development of new capabilities and core
infrastructure; to provide training to new generation of Q-Chem developers; and to help academic developers integrate
new features into Q-Chem.

Financial assistance is provided based on the topic of the research project:

1. Targeted topics aimed at specific developments initiated by Q-Chem. These are listed in the beginning of this
call. Q-Chem will provide travel support (domestic airfare and ground transportation), and reimbursement of local
expenses up to $2,800 per month ($700 per week).

2. Projects initiated by academic developers. Q-Chem will provide 50% of travel support (domestic airfare and
ground transportation), and reimbursement of local expenses up to $1,400 per month.

Application Process

Applications will be considered on an ongoing basis. To apply, please submit the following package to office@q-chem.com:

1. Name of the applicant and their scientific adviser.

2. Suggested dates of the visit. The duration of each project depends on the scope of the work and can vary
between 2 weeks and 2 months. If the application is in response to a specific Q-Chem solicitation, please indicate
this.

3. If the application is initiated by an academic developer, provide a brief description (1-2 paragraphs) of the scope
of the project. Indicate the anticipated outcomes (what new features will result and when they will be ready for
the release) and specify which part of the code is most relevant for the project.

4. Provide a brief description of the applicant’s programming expertise and familiarity with the Q-Chem source
code.

5. A letter of recommendation from the applicant’s advisor should be supplied, and should indicate that the advisor
accepts responsibility for any costs of the visit that are not covered (as described above) by Q-Chem.


 

More About Q-Chem Internships

Every year Q-Chem offers internship opportunities to the members of the Q-Chem developer community. During their visit to the Q-Chem office, our interns spend several weeks interacting with Q-Chem staff learning to apply best software development practices in research projects. Stay tuned for the next internship announcement!

Here is what our past interns say about their experience:

 
Simon McKenzie

 

"My Q-Chem summer internship was an incredibly pedagogical and productive experience. During three weeks, thanks to the constant support of the Q-Chem team and hard work, I was able to develop my graduate research into commercial software whilst obtaining a deeper understanding of the Q-Chem code infrastructure. I would highly recommend any graduate student, even if you've had limited experience with developing in Q-Chem, to apply for a summer internship."     Simon McKenzie, Fall 2016

 

 

 

 

"From the beginning of my internship, the Q-Chem team was very welcoming and great to work with. There was another intern at the same time, which was a good opportunity to learn about research interests outside of my topic. Despite having to deal with the both of us, the supervision of the internship project by Dr. Epifanovsky left nothing to be desired. The project was meticulously organized into realistic goals that we discussed on a daily basis. At the end of my stay, it was also really helpful to present my efforts in a combined meeting of Q-Chem employees and the Head-Gordon research group. From this internship I did not only learn more about my project and how to turn it into code, but I also gained valuable experience in how to organize such a project methodically."    Alexander Zech, Summer 2017

Alex Zech

 

 

 

Eric Berquist

 

“The internship provided two months of uninterrupted, dedicated time to development which was not otherwise possible. It's especially useful if you're in an environment where no one else is doing development work, because you have access to staff scientists with extensive knowledge of both good development practices and Q-Chem's many idiosyncrasies. Having the daily morning stand-up to review the previous day's accomplishments and the current day's goals was a productivity booster since your progress was concretely measured over time.

One thing I didn't expect was the request for feedback on Q-Chem itself: what were things about the developer experience we enjoyed, what could be improved, and what direction should certain parts of the code take. One thing I was worried about was prior programming experience, but the Q-Chem team was always patient with whatever I was stuck on.


All of these points, combined with being in the Bay Area, made the internship the most valuable experience of my PhD.”    Eric Berquist, Summer 2016


 

 

 

 

“The Q-Chem summer internship was one of the most productive and enlightening two months of my graduate studies so far. Working closely alongside the Q-Chem team on a specific project designed to complement my personal research gave me the perfect opportunity to develop code relevant for my studies, whilst learning about good coding practices, debugging, and the Q-Chem software itself. The project was incredibly well managed and organised, with clear realistic targets and a focus on regular progress review which helped to maximise my productivity during the programme.

In terms of developing code, I believe the training provided by the Q-Chem internship has been the single most influential step in my graduate studies.

The internship experience does not, however, stop at the Q-Chem headquarters.

During my eight week stay in the Bay Area, I was able to frequently visit the University of California at Berkeley to meet and talk to other researchers in my field.
Visiting Berkeley provided a great deal of inspiration, as well as a welcoming social environment of graduate students and post-doctoral researchers.

Overall, I believe that joining the Q-Chem internship was one of the most important steps in my career development to date.”   

Hugh Burton, Summer 2018


Hugh Burton