Ab initio molecular dynamics for liquids and diamond
|Research Area||Chemistry, physics, materials science|
|Principal Investigator(s)||Ari Paavo Seitsonen|
Ab initio molecular dynamics such as the Car-Parrinello method is a powerful tool for studying liquids and other finite-temperature effects. Therein the electronic structure of the system under study is described using density functional theory, and the ions are moved along the Newtonian trajectories at finite temperatures. In this project we shall study solution in molecular liquids, an improved description between the molecules in them, and a relevant defect in diamond. Ab initio molecular dynamics is required to describe the relevant interactions in all these systems.
The project consists of scientists studying scientifically challenging problems with the CPMD (supported by DEISA) and CP2K codes, whose scaling and numerical efficiency is well known and has been demonstrated elsewhere. The capacity provided by the DEISA project can enable us to investigate and explain the structure and function of molecular liquids, in particular the solvation of small aluminium clusters in water and hydrocarbons in ionic liquids, and importance of London dispersion forces in organic molecular liquids. Furthermore the achieved results can help in understanding the defect structure in diamond and thereby contribute to the construction of a possible candidate for a quantum computer.