PhD Studentship - (UoM-Peking) Developing Density Functional Approximations for Accurate Modelling of Magnetic Organic Conjugated Systems

The University of Manchester; Manchester; On-site; GBP 17,000 - 21,000; Full time

Job summary

The University of Manchester offers a research PhD position focused on developing an advanced density functional approximation (DFA) for organic conjugated systems with magnetism. You will investigate how spin can control light emission or electronic conductance, contributing to a dual award program with Peking University.

UK and international applicants are welcome, with funding and eligibility information on the dedicated program page.

Qualifications

• Interest in density functional theory for electronic structure.
• Experience with modeling organic conjugated systems is advantageous.
• Ability to interpret computational results and compare with experimental data.

Responsibilities

• Develop an advanced DFA with enhanced accuracy for challenging systems.
• Apply the DFA to study spin control of light emission or electric conductance.

Skills

DFT concepts

Education

PhD in chemistry/physics/materials science

Job description

Density functional theory (DFT) has become the most widely employed approach for electronic structure calculations, with broad applications spanning chemistry, physics, biology, materials science, and related fields. The accuracy of DFT predictions is however limited by the approximations inherent in existing density functional approximations (DFAs), that can lead to deviations from experimental observations or even erroneous interpretations. These limitations are particularly pronounced in the study of organic conjugated systems displaying magnetism. In this project, we aim to develop an advanced DFA with enhanced accuracy for such challenging systems. The newly developed DFA will be applied to investigate how spin can be used to control light emission or electric conductance.

Manchester entry is open to UK and international students. Chinese nationals from Mainland China, Taiwan, Macau and Hong Kong, including dual nationals, should apply through Peking.

For full eligibly and funding information, please see our dedicated page here PhD dual award - Manchester and Peking University | Science and Engineering Faculty

NB: All projects advertised under the UoM-Peking University dual award scheme are competition-funded and not all projects advertised will offer a place on the programme.