Quantum mechanics done by image recognition and reinforcement learning

Aarhus Universitet (AU)

Ph.d. & forskning
Østjylland (Aarhus)

Applications are invited for a PhD fellowship/scholarship at Graduate School of Science and Technology, Aarhus University, Denmark, within the Physics and Astronomy programme. The position is available from 1 August 2019 or later.

Title:
Quantum mechanics done by image recognition and reinforcement learning

Research area and project description:
The computational search for materials and molecular compounds with new and superior properties (say new photovoltaics, new battery materials, new solid state catalysts, and new pharmaceuticals), is conducted in many labs worldwide. Often it takes place as a meticulous human guided search where atomistic structures are guessed and their properties are evaluated using quantum mechanical methods involving one-electron wave functions according to density functional theory (DFT). In recent years, it has become possible to calculate thousands and tens of thousands of structure-property pairs at the DFT level for these materials. This in turn has opened up for the use of machine learning methods for guiding the atomistic structure searches.

In this PhD project, you will apply such machine learning methods e.g. image recognition and reinforcement learning on atomistic structure search problems. You will study the methods proposed in other domains and you will conceive your own methods, implement them using python and TensorFlow. Eventually you will become capable of contributing to identifying new, yet undiscovered materials in fast and automated ways.

Qualifications and specific competences:
The successful candidate will have a Master's degree (or equivalent) in physics, chemistry, nanoscience or computer science. Programming experience is required and candidates with experience using UNIX/Linux operating systems and coding in python will be preferred.

Place of Employment and Place of Work:
The place of employment is Aarhus University, and the place of work is the Department of Physics and Astronomy, Ny Munkegade 120, 8000 Aarhus, Denmark.

Contacts:
Applicants seeking further information are invited to contact:
Professor Bjørk Hammer, e-mail: hammer@phys.au.dk

Application procedures

Before you applyInformation and attachments:
Please be aware that you must have all relevant appendices, attachments, addresses for referees, etc. ready when you apply, as the entire application must be uploaded to the system in one go.

Documentation of language skills:
The English language requirement at GSST is comparable to an “English B level” in the Danish upper secondary school (“gymnasium”).

English language qualifications comparable to an “English B level” is documented by one of the following tests:

  • TOEFL test, minimum score: 560 (paper-based test) or 83 (internet-based test). The paper-based test must have a “total score”. From August call 2019, GSST no longer accepts the paper-based test.
    Aarhus University does not accept the TOEFL ITP test. Aarhus University’s TOEFL code is 8935. You must request that the test centre send your test results to Aarhus University, in order to enable verification of your test results.
  • IELTS (academic) test, minimum average score: 6.5 points
  • Cambridge English Language Assessment:
    Cambridge Certificate of Proficiency (CPE)
    Cambridge English: Certificate of Advanced English with grade A,B or C (CAE)
    Cambridge English: First Certificate with grade A (FCE)

When to take the test and how to upload the documentation:
The test result must not be more than two years old at the time of application.

The English language test should be taken before applying for admission and uploaded under “language skills documentation” in the online application form.

It is possible to apply for admission before you have taken the test. In this case documentation stating that you have signed up for a test (please state expected submission date) must be uploaded. If the test result is not part of the original application the test result is to be sent to sphd@psys.au.dk no later than one month after the application deadline.

The following applicants are exempted from documenting their English qualifications/taking a test:

  • Applicants with citizenship from the following countries: Australia, Canada, Ireland, New Zealand, the United Kingdom, the United States, or one of the Nordic countries (Denmark, Finland, Iceland, Norway or Sweden).
  • Applicants with a Bachelor’s or Master’s programme completed in Australia, Canada, Ireland, New Zealand, the United Kingdom, or the United States. In this case, please upload your Bachelor’s or Master’s diploma under the section ”Language skills documentation”.
  • Applicants with a Bachelor’s or Master’s programme completed at Aarhus University for which the requirement was English B level at the time of admission. In this case, please upload your Bachelor’s or Master’s diploma under the section” Language skills documentation”.

The programme committee may request further information or invite the applicant to attend an interview.

How to apply:
1) Find the application form:
Go to www.phd.scitech.au.dk/for-applicants/apply-here - Note, the online application system opens on 1 March 2019.
Choose May 2019 Call with deadline 1 May 2019 at 11.59 AM MET.
You will be directed to the call, and must choose the programme 'Physics and Astronomy’

2) Fill in the following information:

  • Personal information
  • Academic background
  • Admission
  • Financing (if any)
  • Study: In the dropdown menu you must choose the project: "Quantum mechanics done by image recognition and reinforcement learning"
  • Source (how you found out about the call)

Next to some of the information fields you will find a number. Click on the number to get further directions on how to fill in the information field/what information is needed.

3) Application attachments:
Please be aware that you cannot submit the application if one or several of these documents have not been uploaded.

If you wish to upload more than one document under each section, you must scan/merge all documents into one large PDF file and upload this. Please note that we reserve the right to remove scientific papers, large reports, theses and the like. Instead you can indicate a URL where the information is available.

Please note that all information in the application must be in Danish or English.

As a minimum all applications must include (pdf-files only, max. 20 MB, no zip):

  • One reference (template for references)
  • Curriculum vitae,
  • Motivation (max. 1 page)
  • Transcripts, grade point averages (weighted and unweighted), and diploma(s) for both Bachelor’s and Master’s degree
  • Project description (½-4 pages). For technical reasons, you must upload a project description. When - as here - you apply for a specific project, please simply copy the project description above, and upload it as a PDF in the application. If you wish to, you can indicate an URL where further information can be found. Please note that we reserve the right to remove scientific papers, large reports, theses and the like.
  • Documentation of language skills if required.

After submission of the application, you will receive a confirmation e-mail with an application ID, you should use for reference if needed. The e-mail will also include a link to the application – GSST urges you to check that all mandatory data, marked with an asterisk (*), is registered correctly and all attached files are readable. In case of significant errors, you should reply to the confirmation e-mail with the correct details before the application deadline.

GSST reserves the right to verify the authenticity of your educational diploma and transcripts:

  • Request additional information to verify an application.
  • Reject the application if it is proven, or if the University has reasonable belief, that the information provided is false or if the applicant refuses to provide the requested information, whether or not an offer has already been made.
  • For further information on applying, assessment procedures, etc. please see the GSST Application Guide.

Please note:

  • The programme committee may request further information or invite the applicant to attend an interview.
  • The project will only be initiated if final funding (from GSST/the faculty) is secured.

All interested candidates are encouraged to apply, regardless of their personal background.


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Aarhus Universitet blev grundlagt i 1928 og er i dag i den absolutte verdenselite på flere forskningsfelter. Aarhus Universitet (AU) er blandt verdens 10 bedste universiteter grundlagt inden for de seneste 100 år og har en lang tradition for partnerskaber med nogle af verdens bedste forskningsinstitutioner og universitetsnetværk.

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