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Theoretical Chemistry: Classical-Scaling Methods for Non-Adiabatic Quantum Dynamics

   Department of Chemistry

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  Dr T Hele  No more applications being accepted  Competition Funded PhD Project (European/UK Students Only)

London United Kingdom Computational Chemistry Physical Chemistry

About the Project

Supervisor: Dr Tim Hele, [Email Address Removed]

Application deadline: Wednesday 17th November

Interview date: Provisionally Wednesday 8th December

Start date: Monday 26th September 2022

UCL Chemistry Department is offering a fully-funded studentship to a highly motivated candidate to start in September 2022. The student will carry out his/her doctoral research at UCL.

Researching in the group of Dr Tim Hele, the successful applicant will research non-adiabatic quantum dynamics, developing methods that can accurately capture charge and energy transfer in complex chemical systems while also having classical (linear) scaling. There are many possible avenues of research including (Meyer-Miller-Stock-Thoss) mapping variables, ring-polymer molecular dynamics, coherent states and symplectic algorithms. While this project focuses on theoretical method development there is scope for application to systems such as organic light-emitting diodes and photovoltaics. This position would suit a highly motivated candidate looking for a challenging computational and theoretical project.

The essential criteria for this position are:

1.     A good academic track record: have, or be predicted to have, a 2:1 or first-class degree or equivalent in Chemistry, Physics, Mathematics or a related discipline

2.     Eligible for Home UK funding (see below)

3.     An interest in computational or theoretical chemistry

4.     Ability to write and run computer code or a willingness to learn

5.     Ability to undertake scientific research to a high standard

6.     Ability to communicate the results of their research clearly

7.     Ability to work well as part of a collaborative team

The desirable criteria for this position are:

1.     An excellent academic track record: predicted to achieve, or have achieved a first-class result or equivalent

2.     Outstanding academic track record as evidenced by academic prizes or awards

3.     Pre-existing research experience in computational chemistry (such as a Master’s project or summer studentship)

4.     Ability to write, run and correct Python code

5.     Knowledge of classical-scaling non-adiabatic quantum dynamics, evidenced by research experience

Interested candidates should initially contact the supervisor, Dr Tim Hele via [Email Address Removed], with a degree transcript and a motivation letter expressing interest in this project and explaining which of the essential and desirable criteria they meet and how. Informal inquiries are encouraged. Please note that a suitable applicant will first be required to complete MS Form entitled Application for Research: degree Chemistry programme. The next step is to complete an electronic application form at (please select Research degree: Chemistry programme). They will be invited for the interview no more than 4 weeks after the application deadline. The interview process will include a short coding exercise and delivery of a short research presentation. Any admissions queries should be directed to Dr Jadranka Butorac and Holly Ambrose-Wilson at [Email Address Removed].

Applications will be accepted until 5pm GMT on Wednesday 17th November. 

Funding Notes

Applications are welcome from UK nationals, EU students with settled/pre-settled status and students with indefinite leave to remain or enter. Please note that the studentship only covers home fees. The updated rules for eligibility for home fees for next year are available at
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