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Quantum and Classical Molecular Dynamics - Multidimensional Quantum Mechanics

PGR-P-1937

Key facts

Type of research degree
PhD
Application deadline
Monday 29 April 2024
Project start date
Tuesday 1 October 2024
Country eligibility
UK only
Funding
Competition funded
Source of funding
Research council
Supervisors
Professor Dmitry Shalashilin
Schools
School of Chemistry
<h2 class="heading hide-accessible">Summary</h2>

The goal of our research is to develop new computational methods for atomistic simulations in chemistry and physics. These methods should allow us to treat bigger molecular systems faster and more accurately.<br /> <br /> This project is focused on quantum wave packet dynamics. Chemical dynamics is about rearranging nuclei whose motion is often nonclassical. Such effects as transitions between electronic states of molecules, tunnelling, zero-point energy, and quantization of vibrational and rotational motions are crucial for understanding chemical dynamics. Although the lows of quantum mechanics are known quantum equations for realistic systems with many degrees of freedom are very difficult to solve even with the fastest computers. The central problem is that complicated quantum wave functions are always represented as a superposition of a large number of simple basis functions and the size of the basis grows extremely fast with the number of degrees of freedom. We develop new techniques which speed up quantum simulations and allow to treat larger molecular systems [1-3]. We developed several methods which exploit very simple idea of guiding basis set functions with trajectories and applied them to many interesting problems in chemistry and physics which range from chemical dynamics [4] and spectroscopy to dynamics of electrons in laser field [5] and even quantum computers [6].<br /> <br /> <br /> References<br /> <br /> [1] Shalashilin, D.V., Child, M.S. Chem. Phys. 304, 103 (2004); <br /> <br /> [2] Shalashilin, D.V. , Burghardt, I. J. Chem. Phys. 128, 084104 (2008);<br /> <br /> [3] Shalashilin, D.V. J. Chem. Phys. 132, 244111 (2010);<br /> <br /> [4] Makhov, D.V., K.Saita, Martinez T.J., Shalashilin, D.V. ,Phys.Chem.Chem.Phys., 17, 3316 (2015);<br /> <br /> [5] Kirrander, A., Shalashilin, D.V. Phys. Rev. A 84, 033406 (2011);<br /> <br /> [6]. Sai-Yun Ye, Shalashilin D.V., Serafini A. Phys. Rev. A 86, 032312 (2012);<br />

<h2 class="heading hide-accessible">Full description</h2>

<p><a href="https://molecular-dynamics.leeds.ac.uk/research/">Multidimensional Quantum Mechanics</a></p>

<h2 class="heading">How to apply</h2>

<p style="text-align:start; margin-bottom:24px"><strong>EPSRC Doctoral Training Partnership 2024/25</strong></p> <p>Formal applications for research degree study should be made online through the&nbsp;<a href="https://www.leeds.ac.uk/research-applying/doc/applying-research-degrees">University&#39;s website</a>. Please state clearly in the Planned Course of Study section that you are applying for&nbsp;<em><strong>EPSRC DTP Engineering &amp; Physical Sciences</strong></em>&nbsp;(if you do not apply to this programme code, your application will not be considered) and in the research information section&nbsp;that the research degree you wish to be considered for is&nbsp;<em><strong>Quantum and Classical Molecular Dynamics &ndash;&nbsp;Multidimensional Quantum Mechanics</strong></em>&nbsp;as well as&nbsp;<a href="https://physicalsciences.leeds.ac.uk/staff/197/professor-dmitry-shalashilin">Professor Dmitry Shalashilin</a>&nbsp;as your proposed supervisor.&nbsp;Please state in the Finance section that the funding source you are applying for is&nbsp;<em>EPSRC Doctoral Training Partnership 2024/25: Chemistry</em>.</p> <p><strong>All other funding sources/self-funded/externally sponsored</strong></p> <p>Formal applications for research degree study should be made online through the&nbsp;<a href="https://www.leeds.ac.uk/info/130206/applying/91/applying_for_research_degrees">University&#39;s website</a>. Please state clearly in the Planned Course of Study that you are applying for&nbsp;<em><strong>PHD Chemistry FT</strong></em>&nbsp;and in the research information section&nbsp;that the research degree you wish to be considered for is&nbsp;<em><strong>Quantum and Classical Molecular Dynamics&nbsp;<strong>&ndash;</strong>&nbsp;Multidimensional Quantum Mechanics</strong></em>&nbsp;as well as&nbsp;<a href="https://physicalsciences.leeds.ac.uk/staff/197/professor-dmitry-shalashilin">Professor Dmitry Shalashilin</a>&nbsp;as your proposed supervisor.&nbsp;Please state in the Finance section the&nbsp;funding source you are applying for, if you are self-funding or if you are externally sponsored (please incude the name of your sponsor).</p> <p>If English is not your first language, you must provide evidence that you meet the University&#39;s minimum English language requirements (below).</p> <p><em>As an international research-intensive university, we welcome students from all walks of life and from across the world. We foster an inclusive environment where all can flourish and prosper, and we are proud of our strong commitment to student education. Across all Faculties we are dedicated to diversifying our community and we welcome the unique contributions that individuals can bring, and particularly encourage applications from, but not limited to Black, Asian, people who belong to a minority ethnic community, people who identify as LGBT+ and people with disabilities. Applicants will always be selected based on merit and ability.</em></p> <p>Applications will be considered after the closing date. &nbsp;Potential applicants are strongly encouraged to contact the supervisors for an informal discussion before making a formal application. We also advise that you apply at the earliest opportunity as the application and selection process may close early, should we receive a sufficient number of applications or that a suitable candidate is appointed.</p> <p>Please note that you must provide the following documents in support of your application by the closing date of 3 April 2024 for Leeds Opportunity Research Scholarship, 8 April 2024 for Leeds Doctoral Scholarship or 29 April 2024 for EPSRC DTP:</p> <ul> <li>Full Transcripts of all degree study or if in final year of study, full transcripts to date</li> <li>Personal Statement outlining your interest in the project</li> <li>CV</li> </ul>

<h2 class="heading heading--sm">Entry requirements</h2>

Applicants to research degree programmes should normally have at least a first class or an upper second class British Bachelors Honours degree (or equivalent) in an appropriate discipline. The criteria for entry for some research degrees may be higher, for example, several faculties, also require a Masters degree. Applicants are advised to check with the relevant School prior to making an application. Applicants who are uncertain about the requirements for a particular research degree are advised to contact the School or Graduate School prior to making an application.

<h2 class="heading heading--sm">English language requirements</h2>

The minimum English language entry requirement for research postgraduate research study is an IELTS of 6.0 overall with at least 5.5 in each component (reading, writing, listening and speaking) or equivalent. The test must be dated within two years of the start date of the course in order to be valid. Some schools and faculties have a higher requirement.

<h2 class="heading">Funding on offer</h2>

<p><strong>UK Only</strong></p> <p>A highly competitive EPSRC Doctoral Training Partnership Studentship offering the award of fees, together with a tax-free maintenance grant of &pound;19,237 per year for 3.5 years.&nbsp; Training and support will also be provided.</p> <p>This opportunity is open to UK applicants only.&nbsp; All candidates will be placed into the EPSRC Doctoral Training Partnership Studentship Competition and selection is based on academic merit.</p> <p>The&nbsp;<a href="https://phd.leeds.ac.uk/funding/209-leeds-doctoral-scholarships-2022">Leeds Doctoral Scholarships</a>&nbsp;and&nbsp;<a href="https://phd.leeds.ac.uk/funding/234-leeds-opportunity-research-scholarship-2022">Leeds Opportunity Research Scholarship</a>&nbsp;are available to UK applicants (open from October 2023).&nbsp;<a href="https://phd.leeds.ac.uk/funding/60-alumni-bursary">Alumni Bursary</a>&nbsp;is available to graduates of the University of Leeds.</p> <p>Please refer to the&nbsp;<a href="https://www.ukcisa.org.uk/">UKCISA</a>&nbsp;website for&nbsp;information regarding Fee Status for Non-UK Nationals.</p> <p><strong>Self-Funded or externally sponsored students are welcome to apply.</strong></p> <p><strong>Non-UK</strong>&nbsp;&ndash;The&nbsp;<a href="https://phd.leeds.ac.uk/funding/48-china-scholarship-council-university-of-leeds-scholarships-2021">China Scholarship Council - University of Leeds Scholarship</a>&nbsp;is available to nationals of China (now closed for 2024/25 entry). The&nbsp;<a href="https://phd.leeds.ac.uk/funding/73-leeds-marshall-scholarship">Leeds Marshall Scholarship</a>&nbsp;is available to support US citizens.&nbsp;<a href="https://phd.leeds.ac.uk/funding/60-alumni-bursary">Alumni Bursary</a>&nbsp;is available to graduates of the University of Leeds.</p> <p>Important:&nbsp; Any costs associated with your arrival at the University of Leeds to start your PhD including flights, immigration health surcharge/medical insurance and Visa costs are not covered under these studentships.</p> <p>Please refer to the&nbsp;<a href="https://www.ukcisa.org.uk/">UKCISA</a>&nbsp;website for information regarding Fee Status for Non-UK Nationals.</p>

<h2 class="heading">Contact details</h2>

<p>For further information about this project, please contact Professor Dmitry Shalashilin by email to&nbsp;<a href="mailto:D.Shalashilin@leeds.ac.uk">D.Shalashilin@leeds.ac.uk</a></p> <p>For further information about your application, please contact Doctoral College Admissions by email to&nbsp;<a href="mailto:maps.pgr.admissions@leeds.ac.uk">maps.pgr.admissions@leeds.ac.uk</a></p>


<h3 class="heading heading--sm">Linked funding opportunities</h3>