Doctoral student in Computational Chemistry

Subject description

Development of quantum chemical methods and computational codes for the accurate description of the electronic structure of large molecules and solids. This work involves data driven analysis of electronic structure calculations to reduce computational time. The modeling of large systems will also include development of specialised basis sets and model potentials  for cluster embedding. A data driven approach will be employed to enable ab initio calculations for very large molecules and clusters.

Work duties

• Develop tools for data driven analysis of electron density to reduce the computational costs of multiconfigurational calculations.
• Design and implement optimization procedure for model potentials and atomic basis sets for molecules and embedded clusters.
• Integrate these tools into the Molcas code.
• Perform multiconfigurational calculations on molecules and clusters with a large number of atoms

The main duties of doctoral students are to devote themselves to their research studies which includes participating in research projects and third cycle courses. The work duties can also include teaching and other departmental duties (no more than 20%).

Admission requirements

A person meets the general admission requirements for third cycle courses and study programmes if the applicant:

• has been awarded a second cycle qualification, or
• has satisfied the requirements for courses comprising at least 240 credits of which at least 60 credits were awarded in the second cycle,
• or has acquired substantially equivalent knowledge in some other way in Sweden or abroad.

A person meets the specific admission requirements for third cycle studies in Computational Chemistry if the applicant:

• has been awarded a second cycle qualification, or
• has satisfied the requirements for courses comprising at least 240 credits of which at least 60 credits were awarded in the second cycle,
• or has acquired substantially equivalent knowledge in some other way in Sweden or abroad.

Additional requirements:

• Strong oral and written proficiency in English.
• Proven skills in at least in one of the following programming languages: Fortran or C/C++. Knowledge of modern software development tools is desirable.
• Experience with multiconfigurational theory calculations.

Assessment criteria

Selection for third cycle studies is based on the student’s potential to profit from such studies. The assessment of potential is made primarily on the basis of academic results from the first and second cycle. Special attention is paid to the following:

1. Knowledge and skills relevant to the thesis project and the subject of study.
2. An assessment of ability to work independently and to formulate and tackle research problems.
3. Written and oral communication skills
4. Other experience relevant to the third cycle studies, e.g. professional experience.

Consideration will also be given to good collaborative skills, drive and independence, and how the applicant, through his or her experience and skills, is deemed to have the abilities necessary for successfully completing the third cycle programme.

Terms of employment

Only those admitted to third cycle studies may be appointed to a doctoral studentship. Doctoral studentships are regulated in the Higher Education Ordinance (1993:100), chapter 5, 1-7 §§.

Instructions on how to apply

Applications shall be written in English and include a cover letter stating the reasons why you are interested in the position and in what way the research project corresponds to your interests and educational background. The application must also contain a CV, degree certificate or equivalent, and other documents you wish to be considered (grade transcripts, contact information for your references, letters of recommendation, etc.).