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Ab initio simulation of order-disorder phase transitions in photo-reactive plastic crystals. 150-748-235

Universitat Politècnica de Catalunya (UPC)- BarcelonaTECH The Human Resources Strategy for Researchers
30 Oct 2023

Job Information

Organisation/Company
Universitat Politècnica de Catalunya (UPC)- BarcelonaTECH
Research Field
Physics » Computational physics
Researcher Profile
First Stage Researcher (R1)
Country
Spain
Application Deadline
Type of Contract
Temporary
Job Status
Full-time
Hours Per Week
35
Offer Starting Date
Is the job funded through the EU Research Framework Programme?
European Union / Next Generation EU
Reference Number
150-748-235
Is the Job related to staff position within a Research Infrastructure?
No

Offer Description

To perform ab initio computational modelling (i.e., techniques based on density functional theory) of condensed matter under conditions of finite temperature and hydrostatic pressure. Special emphasis will be put on the study of photo-reactive moleculars crystals like NPG and MAPI and of their characterisitic order-disorder phase transitions. The electronic structure, phase diagram, and the vibrational and thermodynamic properties of such materials will be investigated in detail.

The functions involved are:

- To perform computational first-principles simulations based on density functional theory for molecular crystals under conditions of finite temperature and compression

- To perform theoretical crystal structure searches of new phases induced by pressure at low temperatures for molecular crystals like NPG and MAPI

- To perform «Mote Carlo» simulations to identify possible order-disorder phase transitions as induced by pressure and temperature in the molecular crystals already mentioned

Requirements

Research Field
Physics » Condensed matter properties
Education Level
Bachelor Degree or equivalent
Skills/Qualifications

Technical Competencies:

  • First-principles simulation based on density functional theory.
  • Phonon calculations.
  • Vibrational properties of materials

Organizational Skills:

  • Python.
  • Linux.
  • VASP software.
  • PHONOPY.

Functional Competencies:

  • Communication skills.
Specific Requirements

Educational requirements:

  • First-principles simulation based on density functional theory.
  • Phonon calculations.
  • Vibrational properties of materials.
  • It will be assessed:
    • Being studying for a doctorate in Physics.

Professional experience:

  • In the use of supercomputers to carry out DFT-type simulations effectively.
  • LAMMPS to perform molecular dynamics simulations with classical potentials.
  • Experience in functions similar to those described will be valued, specifically in the development of communications and dissemination activities as well as organizational and inter- and intra-group personal relations.
Languages
CATALAN
Level
Excellent
Languages
ENGLISH
Level
Excellent
Languages
SPANISH
Level
Excellent
Research Field
Physics » Computational physics
Years of Research Experience
1 - 4

Additional Information

Benefits

€31,613.14 gross/year (per full day)

Eligibility criteria

All the candidates who cannot prove the required academic degree will be immediately withdrawn from the selection process.

The CVs will be assessed according the following general criteria:

  • The maximum score for the candidates who accomplish all the eligibility criteria stated in the job offer will be 10 points.
  • Threshold: 5 points.
  • The maximum score (10 points) will be distributed as follows:
    • 1 point for required speciality.
    • 2 points for required academic training.
    • 2 points for technic competences.
    • 1 point for organisational competences.
    • 3 points for professional experience.
    • 1 point for any aspect of the candidate’s professional profile to be determined as specially relevant by the Selection committee.

If the selection committee decide to include a personal interview as additional step of the selection process, only the candidates scored 5 or above for their CV will be retained for the interview step.

The interview will be assessed according the following criteria:

  • Maximum scoring: 5 points.
  • Threshold: 3 points.
  • The maximum score will be distributed according the following criteria:
    • 2 points for adequacy to functional competences of the job.
    • 2 points for adequacy of professional experience.
    • 1 point for any aspect of the candidate’s professional profile to be determined as especially relevant by the Selection committee.

The eligible candidates will be ranked from highest to lowest score, being this the selection criteria.

Selection process

The planned selection process is as follows:

Website for additional job details

Work Location(s)

Number of offers available
1
Company/Institute
Department of Physics (FIS)
Country
Spain
State/Province
Barcelona
City
Barcelona
Postal Code
08019
Street
Av. Eduard Maristany, 16
Geofield

Contact

State/Province
Barcelona
City
Barcelona
Website
Street
Jordi Girona, 1-3
Postal Code
08034
E-Mail
lourdes.moreno@upc.edu