Getting Start with Computational Methods for solid-state-batteries
Hi all,
Recently I have started a PhD project focusing on high performance solid state batteries. I have a research target given to me as provided by my supervising professor but I have been given quite a lot of freedom in what direction I take my research and what methodologies I could use.
The long and short of it is I would like to implement computational methods into my research in order to do bulk analysis of lithium migration through electrode and electrolytes. As well as performing solid-solid surface interaction simulations. I see that a significant amount of publications will usually include DFT calculations or MD simulations to assist in explaining the results and back-up claims.
Unfortunately, there is not anyone within my faculty who is knowledgeable in computational methods that is willing to mentor me in this regard. I have experimented a little bit with Quantum Espresso software packages but am having trouble getting good direction for how to get to the level that I'd like to be at for my experiments
For context: my bachelor's degree was in Chemistry where I did some projects in computational chemistry with Gaussian software, calculating transition state energies for organic synthesis. My honours project was in organometallics with no computational aspect (I would have liked to incorporate it into the project but time limitations prevented that). My current topic is a bit of a side-step from my previous studies but I would really like to be successful and knowledgeable in this field.
TLDR; Me do solid-state battery research, me want use DFT/MD simulations for battery development. Me not know best options, have used Quantum Espresso and Gaussian. Want know best way to proceed. Free/cheap options are preferred.
Thank you