PhD position in the computational screening of functional materials

A fully funded 3 year PhD studentship is available at the Department of Chemistry, UCL

University College London

A fully funded 3 year PhD studentship is available supervised by Prof Furio Cora (https://www.ucl.ac.uk/chemistry/people/professor-furio-cora) and Prof Ben Slater (https://www.ucl.ac.uk/chemistry/people/professor-ben-slater) at the department of Chemistry, UCL, London in the area of computational screening of materials using state of the art DFT approaches. The primary aim of the project is to identify computationally efficient QM approaches for screening a range of materials including condensed phase materials and potential thermoelectrics as well as porous materials, such as metal organic frameworks. Promising materials for applications areas such as thermoelectrics will be passed to collaborators at the University of Liverpool, for synthetic targeting.  

 

We will initially examine and expand the B97-3c scheme due to Brandenburg et al. [1] and other simplified DFT methods to more of the periodic table, in particular, to the transition metals, through development of optimised basis sets for the different functional schemes, collaborating with the group of Dr Gerit Brandenburg (Heidelberg University, http://www.gerit-brandenburg.de). The computationally inexpensive approaches have so far been demonstrated to yield excellent geometries and lattice energies for mainly organic materials [2] at reduced computational cost.

 

For informal discussions about the position, please contact f.cora@ucl.ac.uk or b.slater@ucl.ac.uk.

 

Suitable candidates would be expected to have a degree in physics, chemistry or materials science.

 

Funding rules dictate that only UK/EU candidates are eligible to apply for this studentship. The successful candidate would be expected to liase closely and travel to work with experimental groups at the University of Liverpool. 

 

There is no closing date for this studentship as the position will be available until a suitably qualified applicant is appointed.

 

[1] J. G. Brandenburg, C. Bannwarth, A. Hansen, and S. Grimme, “B97-3c: a revised low-cost variant of the b97-d density functional method,” J. Chem. Phys., vol. 148, p. 64104, 2018.  doi:10.1063/1.5012601 

 

[2] E. Caldeweyher and J. G. Brandenburg, “Simplified dft methods for consistent structures and energies of large systems,” J. Phys.: Condens. Matter, vol. 30, p. 213001, 2018.  doi:10.1088/1361-648X/aabcfb 

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