Multiple, at least 1-year (up to 5-year) postdoc & PhD positions are available within the ERC project “aCCuracy” for the development and application of reliable quantum chemistry and machine learning methods to model molecular interactions and catalysis in complex chemical systems.

Aim: improving the accuracy, efficiency, and functionality of our cutting-edge reduced-cost/-scaling quantum chemistry [perturbation theory (PT), coupled cluster (CC), DFT, multi-level] models of our group. Our open access programs in the MRCC program package already enable uniquely reliable simulations of large and challenging molecules, which will be utilized for (bio)chemical and materials applications, where workhorse methods have difficulties.Details of the available development (D) and/or application (A) projects:

We offer:
- research at the forefront of atomistic modeling working with a great developer team & collaborators
- frequent consultations and support to develop your research and scientific goals
- outstanding salary (including benefits) determined on the bases of previous experience
- full time, at least 1-year, up to 5-year position in the Budapest University Of Technology And Economics, flexible hours, possible partial home office

Your qualifications:
- research experience in electronic structure modeling OR related numerical simulations
- ideally method development/programming expertise with CC/PT/DFT OR extensive experience with machine learning force field dynamics or biomolecular/materials modeling
- ideally scientific programming experience (FORTRAN/C/related, scripting, and HPC)
- strong publication record and good English skills, which is the working language

Details of the available development (D) and/or application (A) projects:
D1) improved accuracy and speed via better maths and physics based approximation ideas and high-performance software design suitable for the largest supercomputers.
D2) accurate and efficient thermodynamic, spectroscopic, and dynamic observable properties via DFT, local CCSD(T), & machine learning models using our reference data.
D3) multilevel or embedding methods combining accurate CC active regions with cost- efficient (PT, DFT, MM) models for biochemical, crystal, and solvent environments.
D4) extensions of these DFT, PT & CC methods to open-shell and multireference systems.

A1) complicated long-range aromatic, ionic, and H/halogen-bond interactions between large molecules governing, e.g., supramolecular and catalyst-substrate interactions
A2) mechanisms in environment-friendly & selective organo- and transition-metal catalysis
A3) surface and enzyme catalysis, and protein-drug interactions in realistic environments

How to apply:
Please, send to Péter Nagy via nagy ‘dot’ peter ‘at’ vbk ‘dot’ bme ‘dot’ hu in a single pdf/doc file with subject line “ERC position SURNAME” the following:
- cover letter describing your research experience, strengths/weaknesses in the above qualifications, preferred start date (positions are available immediately or later upon mutual agreement)
- current CV, publication list, scientific indicators (online publication profile)
- contact detail of at least 2 researchers who can be asked to send a letter of recommendation

The evaluation of candidates is started and will be open at least until Feb 28, 2023.
For additional details see: http://www.fkt.bme.hu/~theoreticalchem or feel free to write to Péter.

Best regards,
Péter

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -

Dr. Péter Nagy
head of Molecular Quantum Simulation Research Group
http://www.fkt.bme.hu/~theoreticalchem
e-mail: [email protected], [email protected]
Budapest University Of Technology And Economics
Department of Physical Chemistry and Materials Science