Postdoctoral Fellow in Physics with Multicomponent Real-Time TDDFT for Application to Water

at the Department of Physics, Stockholm University. Closing date: December 20 2022.

Project description

We seek a talented and highly motivated postdoctoral fellow to work on development and implementation of efficient approaches to simultaneous real-time wave function propagation of both protons and electrons in ab initio simulations of liquid water within a TD-ADFT framework. The target is to perform fully quantum, non-Born-Oppenheimer large-scale simulations of water including also the nuclear spin-coupling between the protons in the molecules. The project is funded through an ERC Advanced Grant (GAS-WAT) and focuses on determining the character and effects of structural fluctuations in liquid water. From both experiment and theory a two-state picture of water is emerging with fluctuations between high- (HDL) and low-density (LDL) local structures at ambient conditions. To what extent the nuclear spin-coupling contributes to this is unknown.

Further information about the position can be obtained from Professor Lars G.M. Pettersson, [email protected]

https://www.su.se/english/about-the-university/work-at-su/available-jobs?rmpage=job&rmjob=p19419