School of Science
Quantum dynamics under periodic boundary conditions
Develop accurate quantum mechanical methods for studying thermal and reactive effects in solid materials.
Description:
The MCTDH method is a state of the art method for performing quantum dynamics simulations. Well-developed general codes, such as the Quantics project, are available to perform molecular simulations with the MCTDH method. However, these codes do not allow the simulation of periodic systems within Bloch's theorem, the staple of periodic electronic structure theory codes.
This project would implement methods to study the quantum dynamics of nuclei within solids within a code base such as Quantics. This would allow the calculation of fully anharmonic phonon dynamics, and potentially allow the simulation of materials beyond the Born-Oppenheimer approximation. Neither of these are currently routinely available to researchers in materials science.
This project has potential to develop collaborative research with international partners. Suitable candidates will have some familiarity with physical/chemical and mathematical concepts, and engage in scientific programming.
School
Research Area
Theoretical Chemistry