Lund University, Faculty of Science, Department of Chemistry

Lund University was founded in 1666 and is repeatedly ranked among the world’s top 100 universities. The University has 40 000 students and more than 8 000 staff based in Lund, Helsingborg and Malmö. We are united in our efforts to understand, explain and improve our world and the human condition.

The Faculty of Science conducts research and education within Biology, Astronomy, Physics, Geosciences, Chemistry, Mathematics and Environmental Sciences. The Faculty is organized into nine departments, gathered in the northern campus area. The Faculty has approximately 1500 students, 330 PhD students and 700 employees.

Job description

The student will develop and apply customized basis sets for ab initio calculations for systems under unusual physical and chemical conditions.


In particular, the student will:

  • improve and develop software tools for generation of atomic basis sets,
  • optimize exponents and coefficients of ANO-type basis sets for atoms and molecules in unusual electronic states,
  • design training sets (in collaboration with other groups) for optimization of the basis sets for different classes of materials, including highly excited core states, high oxidation states, ionic crystals,
  • apply the obtained basis set for multiconfigurational calculations of the electronic structure of the ground and excited states,
  • take part in the code development and performance optimization of Molcas in relation to the project.    


  • MSc or civil engineer or an equivalent education in theoretical chemistry or physics.
  • Practical experience of ab initio methods, in particular, multiconfigurational quantum chemistry. Experience with performing calculations with other methods, e.g. DFT, is not considered relevant for the purpose.
  • Practical experience with programming languages for high performance parallel calculations (FORTRAN, C/C++). Knowledge of scripting languages is not considered relevant for the purpose.


  • Experience with code development, in particularly parallelization and optimization, within theoretical chemistry and/or physics. Experience with Molcas/OpenMolcas code and/or basis set libraries, as well as machine learning technology is considered as a plus.
  • Good communication skills. Ability to cooperate with experimental groups as well as with software/hardware engineers.    


  • The successful candidate should have good grades, be able to work independently and have good power of initiative.



Students with basic eligibility for third-cycle studies are those who- have completed a second-cycle degree- have completed courses of at least 240 credits, of which at least 60 credits are from second-cycle courses, or- have acquired largely equivalent knowledge in some other way, in Sweden or abroad.

The employment of doctoral students is regulated in the Swedish Code of Statues 1998: 80. Only those who are or have been admitted to PhD-studies may be appointed to doctoral studentships. When an appointment to a doctoral studentship is made, the ability of the student to benefit from PhD-studies shall primarily be taken into account. In addition to devoting themselves to their studies, those appointed to doctoral studentships may be required to work with educational tasks, research and administration, in accordance with specific regulations in the ordinance.

Type of employment
Limit of tenure, four years according to HF 5 kap 7§.


Type of employment Temporary position longer than 6 months
First day of employment Efter överenskommelse
Salary Monthly salary
Number of positions 1
Working hours 100
City Lund
County Skåne län
Country Sweden
Reference number PA2021/132
  • Valera Veryazov, +46462223110
Union representative
  • OFR/ST:Fackförbundet ST:s kansli, 046-222 93 62
  • SACO:Saco-s-rådet vid Lunds universitet, 046-222 93 64
Published 19.Jan.2021
Last application date 09.Feb.2021 11:59 PM CET

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