Postdoctoral position in quantum chemistry theory development at the Institute of Physics, Nicolaus Copernicus University in Toruń, Poland

Title: Theory developed for quasi-dimensional quantum chemistry problems.

Project description:

The quantum confinement substantially alters the electronic structure of quantum systems (e.g., atoms, molecules, and solids) as compared to their corresponding free-state counterparts. This is exhibited in the changes in electronic energy levels, electronic shell filling, and orbitals which, in consequence, affect their physical as well as chemical properties such as energetics, reactivity, response properties, etc. Therefore, the chemistry of confinement systems may drastically change. The study of chemistry under electronic confinement is a challenging topic because the dimensional crossovers (from 3D to 2D and 1D) are one of the most difficult theoretical and computational problems.

Within the project, we will study the performance of various wave function theory (WFT) and density functional theory (DFT) methods in a quantum confinement regime utilizing anisotropic Gaussian-type orbitals. We will also focus on the development and validation of existing WFT and DFT methods for the study of atoms, molecules, and molecular complexes subject to soft and strong spatial electronic confinement. We will also try to improve the performance and develop new, advanced DFT methods describing correctly the crossovers from 3D to 2D and 1D regimes.

Candidates Profile:

Required background:

Training in the field of quantum mechanics and/or quantum chemistry

Knowledge about Density Functional Theory and Wave Function Theory methods

Excellent programming skills (C++, Python)

Experience with molecular quantum chemical codes (PSI4, PySCF will be more than welcome)
Excellent writing skills.

Required education (or degree): Ph.D. in theoretical chemistry of physics

Experience: Quantum chemistry, quantum physics, wave function theory, density functional theory, quantum chemistry packages

Position Category: Post-doc

Salary: 120000 PLN gross salary (~26,000 €) per year, plus extra salary depending on the performance.

Period: one-year position with the possibility of extension to 3 years

Position opened from: as soon as possible but definitely from October 1st, 2023

Contact:

Applications (CV, cover letter, a letter of motivation (max. two pages), list of publications, at least one reference letter) should be sent by email to Szymon Śmiga ([email protected]).

Institution & location:

Institut of Physics, Nicolaus Copernicus University in Toruń, Poland.
Toruń is the medieval gothic town of Nicolaus Copernicus and tasty gingerbread. More info about Toruń (link1, link2).