Two postdoc positions are available from as early as February 2021 in the School of Physics and the CRANN Institute (www.crann.tcd.ie) at Trinity College Dublin (Ireland). Both projects will be hosted by the Computational Spintronics Group (www.spincomp.com), headed by Prof. Sanvito, and are strongly connected to the experimental activity at CRANN and the AMBER center (ambercentre.ie). The projects will include methodological algorithm development and computational materials science. The successful candidates will also be asked to take some responsibility in PhD-student supervision and project management.
The initial deadline for submission is January the 15th, 2021.
Position 1: Design of metal-organic frameworks for gas capture and conversion
The position will be part of a large project aiming at the computational design of novel metal-organic frameworks (MOFs) for CO2 capture and conversion. We will use machine-learning methods trained over large experimental and theoretical datasets to explore a vast chemical and structural space. These will provide a first pool of materials prototypes, whose electronic and structural properties will be calculated with advanced electronic structure theory (density functional theory) operated in a automatized high-throughput mode. Then, for the most promising materials, we will construct state-of-the-art machine learning force fields and with these explore their finite-temperature behaviour. Feedback between the different levels of theory will be essential, so that the results of the force fields and of density functional theory will enable the improvement of the machine-learning models. In particular we will implement force fields capable to capture chemical reactions, and efficient schemes to map complex potential energy surfaces.
The project will maintain a close collaboration with experimental groups at Trinity (Profs. Schmitt and Nicolosi) and at the University of Limerick (Prof. Zaworotko), who will attempt the synthesis of the most promising MOFs identified by the theory. The project is, in fact, integrated in the “Energy” research platform of the AMBER center at Trinity College. The appointment will be made for 1 year in the first instance, with possibility for extension, up to 3 years in total. This is desirable and dependent on the appointee’s performance. A start date as soon as February 2021 may be possible. The successful candidate will be supervised by Prof. Sanvito and by Prof. Lunghi, both in the School of Physics at Trinity College Dublin.
Position 2: Theory of emergent magnetism
The interface between two materials can be used to engineer new properties that neither component could exhibit separately (emergence). Furthermore, it is a materials strategy that can be used for the tuning of capabilities found in of one of them (enhancement), or for sharing their functionalities (proximity). Here, we will use molecular interfaces to generate novel magnets, to control the spin properties of thin films, and to add functionalities. From a fundamental point of view, the origin of these experimentally observed effects is not yet fully explained due to the complexity of the interfaces, the materials involved, and their intricate quantum-electronic properties. Our aims are:
i. To develop a new theoretical framework to study magneto-molecular coupling and interfaces, accounting for the many physical factors at play in the coupling between metals and molecules.
ii. To improve the properties of commonly-used magnetic thin films via nanocarbon overlayers.
iii. To create the opportunity for switchable magnetism by turning on/off the interfacial spin ordering using electric fields.
The Researcher will play a central role within a newly-launching international research collaboration “Emergent Magnetism and Spin Interactions in Metallo-Molecular Interfaces”, which brings together Trinity’s Computational Spintronics (Prof. S. Sanvito) and Condensed Matter Theory (Prof. D. O’Regan) and Groups, the U.K. STFC Scientific Computing Department (Dr G. Teobaldi), and exciting experimental work at the University of Leeds, U.K. (Dr O. Cespedes and Prof. B. J. Hickey). The appointment will be made for 1 year in the first instance, with possibility for extension, up to 3 years in total, which is desirable and dependent on the appointee’s performance. A start date as soon as February 2022 may be possible. The successful candidate will be supervised by Prof. Sanvito and by SFI-Royal Society University Research Fellow, Dr. Droghetti.
Essential/Desirable Criteria
Strong overall motivation and a keen interest in theory and computation, as well as in interdisciplinary work between physics and materials science. Previous experience in UNIX/Linux environment and with programming. Ability to work independently and also function as an active and efficient team player. Good writing skills. Previous knowledge of density functional theory and/or other electronic structure methods will be essential.Experience with MOFs and with force fields methods (position 1), and with magnetism and magnetic materials (position 2), and/or with machine-learning methods (both positions) will be considered as an advantage.
How to apply?
Applications must include a cover letter detailing how you meet the selection criteria for the post, together with a CV and the name and contact details of at least two referees (e-mail address). Informal inquiring and applications should be sent to:
Prof. S. Sanvito (Trinity College Dublin, sanvitos@tcd.ie)
Information about the research group can be found at: http://www.spincomp.com. The position will be open until filled.
Trinity College Dublin, the University of Dublin is an equal opportunities employer and is committed to the employment policies, procedures and practices which do not discriminate on grounds such as gender, civil status, family status, age, disability, race, religious belief, sexual orientation or membership of the travelling community.