PhD Studentship: Application of Linear-Scaling Quantum Mechanics Methods to Hydrogen Transport Through Complex Materials

Supervisory Staff: Chris-Kriton Skylaris (80%) Jeremy Frey (20%) 

Undertaking Description:  

The computational simulation of chemical reactions in supplies requires an correct, express description of their electrons. This may be achieved by quantum mechanical calculations from first rules, particularly with Density Purposeful Concept (DFT) which achieves a great steadiness between accuracy and computational effectivity. DFT calculations are sometimes restricted to tens of atoms because of the steep improve of the computational effort with the variety of atoms. Latest developments have led to “linear-scaling” reformulations of DFT which permit calculations with 1000’s of atoms which may be excellent in instances of advanced techniques requiring extra sensible fashions. Amongst these, the ONETEP program (onetep.org) is a number one linear-scaling DFT method as a result of it retains the total accuracy of standard cubic-scaling DFT calculations.  The purpose of this PhD is to develop and show capabilities to discover hydrogen diffusion mechanisms and paths in actinide supplies. The correct computation of diffusion on the DFT degree will present main new insights into the processes that occur throughout operation and storage. It will contain additionally collaboration with an industrial accomplice (AWE), topic to contract settlement, who will present steerage on essentially the most related supplies. As an extra goal, investigation of floor adsorption of hydrogen might be carried out to know how hydrogen enters the majority to diffuse and the way this course of is affected by floor termination and circumstances akin to strain and temperature, and even presence of solvents. An vital technical benefit that ONETEP will present right here is that we will simulate fashions with a number of thousand atoms attaining constructions and concentrations of defects which are nearer to actuality than with smaller fashions with standard DFT. Intensive entry to supercomputing sources might be offered for these simulations by way of native and nationwide services.

It is a prestigious fully-funded 4-year PhD studentship open solely to UK candidates. For enquiries, please contact Professor Skylaris ([email protected] ). This undertaking is appropriate for candidates with a excessive degree diploma in Physics, Chemistry or Supplies Science, ideally with some prior expertise in quantum chemistry or strong state digital construction calculations. Purposes must also embrace two reference letters: these shouldn’t be submitted by the applicant however ought to be despatched instantly by the referees to Professor Skylaris.

In the event you want to focus on any particulars of the undertaking informally, please contact Professor Chris-Kriton Skylaris, E-mail: [email protected]  

Entry Necessities

An excellent undergraduate diploma (at the very least a UK 2:1 honours diploma, or its worldwide equal). 

Closing Date : 31 August 2024. Purposes might be thought-about within the order that they’re obtained, the place might be thought-about crammed when an acceptable candidate has been recognized. 

Funding: It is a prestigious fully-funded 4-year PhD studentship open solely to UK candidates. 

How To Apply

Apply on-line: HERE Choose programme kind (Analysis), 2024/25, College of Engineering and Bodily Sciences, subsequent web page choose “PhD Chemistry (Full time)”. In Part 2 of the applying type it is best to insert the title of the supervisor Chris-Kriton Skylaris 

Purposes ought to embrace:

Analysis Proposal

Curriculum Vitae

Two reference letters

Diploma Transcripts/Certificates to this point 

For additional info please contact: [email protected]