Docentföreläsning: Ab initio Molecular Dynamics: New Feathers for an Old Bird

Institutionen för kemi - Ångströmlaboratoriet inbjuder härmed alla intresserade till en doktorandeföreläsning i ämnet kemi med inriktning på materialkemi

OBS, endast engelskt abstrakt.

The physical chemistry of electrically charged interfaces and ionically conducting solutions is the cornerstone of energy applications in electro-catalysis, super-capacitors, fuel cells and batteries. When it comes to the modelling of electrified interfaces and ionic solutions, the ab initio molecular dynamics (AIMD) method is perhaps the only approach that can treat electronic, structural and dynamic properties on an equal footing.

By marrying electronic structure theory and statistical mechanics, the field now known as AIMD has come a long way from the seminal work of Car and Parrinello in the mid-eighties. Despite the fact that the technique itself has evolved significantly from its original form, the spirit to solve an electronic structure problem with statistical mechanics, or vice versa, remains the same. In this lecture, I will review the evolution of the AIMD method with footnotes of pitfalls and surprises, and discuss our contribution of developing the finite field MD technique for computing electrical properties.