BEMÆRK: Ansøgningsfristen er overskredet
A 3-year PhD scholarship concerned with the use of decomposed mean-field theory for accelerating chemical simulations of light-matter interactions in condensed phases is available at DTU Chemistry under the supervision of Associate Professor Janus Juul Eriksen. The position is available from 01 November 2023, or as soon as possible thereafter. The project will be carried out in the close collaboration with Associate Professor Filippo Lipparini from the University of Pisa, Italy.
In the FESCOP
project – funded for a 4-year period under the Sapere Aude
program from the Independent Research Fund Denmark
– we will work towards devising new computational protocols for substantially reducing existing requirements with respect to the extent of simulation clusters in condensed phases. In gas phase, only the electronic structure of a molecule itself becomes distorted whenever incoming radiation promotes transitions between electronic ground and excited states. However, in a structured environment like a solution or a protein, this distortion will become delocalized amongst the constituents of the surrounding medium as well, resulting in a need for extended clusters when sampling transition properties to assure proper computational convergence. By decomposing the total perturbation into focused, local contributions on a central moiety and its closest spatial environment alone, the remainder of the supersystem may be effectively filtered away and faster convergence achieved as a result [1].
In the FESCOP
project, we will leverage state-of-the-art computational methodologies developed in our newly minted lab @ DTU [2,3] to allow for new, focused protocols aimed at simulating electronic structures in condensed and composite phases at a fraction of the cost associated with existing alternatives. These advances will allow for our group to aid in the rationalization of various photoinduced processes in both natural and synthetic composite systems, e.g., in the design of artificial complexes that use light to achieve enhanced or entirely novel properties with respect to any single component (for instance, a functional entity in a biosystem). Extensions to decomposed machine-learning models developed in our lab will furthermore be of interest in the project [4], as will the practical search for optimal spatially localized molecular orbitals in these simulations [5].
[1] Eriksen, J. J.: Decomposed Mean-Field Simulations of Local Properties in Condensed Phases
. J. Phys. Chem. Lett. 12
, 6048 (2021)
[2] Eriksen, J. J.: Mean-Field Density Matrix Decompositions
. J. Chem. Phys. 153
, 214109 (2020)
[3] Eriksen, J. J.: Electronic Excitations Through the Prism of Mean-Field Decomposition Techniques
. J. Chem. Phys. 156
, 061101 (2022)
[4] Kjeldal, F. Ø. & Eriksen, J. J.: Decomposing Chemical Space: Applications to the Machine Learning of Atomic Energies
. J. Chem. Theory Comput. 19
, 2029 (2023)
[5] Greiner, J. & Eriksen, J. J.: Symmetrization of Localized Molecular Orbitals
. J. Phys. Chem. A 127
, 3535 (2023)
Responsibilities and qualifications
As a PhD student in our lab, you will be involved with both theoretical and practical methodological developments, in accordance with the research area described above, the implementation of these within optimized computer code, but also large-scale applications of the resulting methods to various chemical problems of interest. Candidates with a strong background in theoretical and computational chemistry or physics will be preferred. Programming skills (e.g., Python, Julia, or Rust, but preferably also one of the languages Fortran/C/C++) are highly desirable, as is a clear motivation to conduct theoretical work at the forefront of contemporary electronic-structure theory in a thriving academic environment @ DTU Chemistry in the greater Copenhagen area.
Apart from the scientific project, the PhD program also consists of course work corresponding to 30 ECTS, teaching and dissemination activities corresponding to approximately 3 months, and an external research stay of 3-6 months visiting our collaborators @ University of Pisa, Italy.
To apply for the present position, you must have obtained a 2-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a 2-year master's degree.
The ideal candidate should be able to work independently and be confident in both written and spoken English. In addition, the applicant should be ambitious and strive towards scientific excellence.
Approval and Enrolment
The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please see DTU's rules for the PhD education
.
We offer
DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.
DTU Chemistry is a department with a high level of research activities, a focus on high-impact dissemination of our research, and a department with a great emphasis on educating the future generation of chemists and chemical engineers.
Salary and appointment terms
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The period of employment is 3 years.
You can read more about career paths at DTU here http://www.dtu.dk/english/about/job-and-career/working-at-dtu/career-paths.
Further information
Further information may be obtained from Associate Prof. Janus Juul Eriksen (Phone: +45 4525 2334, E-mail: janus@dtu.dk
).
You can read more about DTU Chemistry
at www.kemi.dtu.dk/english.
If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark
. Furthermore, you have the option of joining our monthly free seminar “PhD relocation to Denmark and startup “Zoom” seminar
” for all questions regarding the practical matters of moving to Denmark and working as a PhD at DTU.
Application procedure
Your complete online application must be submitted no later than 1 August 2023 (23:59 Danish time)
. Applications must be submitted as one PDF file
containing all materials to be given consideration. To apply, please open the link "Apply online", fill out the online application form, and attach all your materials in English in one PDF file
. The file must include:
- A letter motivating the application (cover letter)
- Curriculum vitae
- Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale
You may apply prior to obtaining your master’s degree but cannot begin before having received it.
Applications received after the deadline will not be considered.
All interested candidates – irrespective of age, gender, race, disability, religion, or ethnic background – are encouraged to apply. In our lab, we strive to attract and develop a heterogeneous group of talented people through scientific excellence, attentive teaching, as well as careful and supporting mentoring, all with an appreciation of diversity, equality, and inclusion at its core.
Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.
INFORMATIONER OM STILLINGEN:
- Arbejdspladsen ligger i:
Rudersdal Kommune
-Virksomheden tilbyder:
-Arbejdsgiver:
Danmarks Tekniske Universitet, Anker Engelunds Vej, 2800 Kongens Lyngby
-Ansøgning:
Ansøgningsfrist: 01-08-2023; - ansøgningsfristen er overskredet
Ved skriftlig henvendelse: https://efzu.fa.em2.oraclecloud.com/hcmUI/CandidateExperience/da/sites/CX_1/job/2016
Se mere her: https://job.jobnet.dk/CV/FindWork/Details/5861757