PhD Studentship: Quantum and Classical Molecular Dynamics - Multidimensional Quantum Mechanics

School/Faculty Chemistry, Faculty of Engineering & Physical Sciences, University of Leeds

Closing Date: 29 April 2024 at 23:59

Eligibility: UK Applicants only

Funding EPSRC Doctoral Training Partnership Studentship offering the award of fees, together with a tax-free maintenance grant of £19,237 per year for 3.5 years. 

Lead Supervisor’s full name & email address Professor Dmitry Shalashilin - [email protected]

Co-supervisor name(s): To be confirmed

Project summary

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.

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].

References

[1] Shalashilin, D.V., Child, M.S. Chem. Phys. 304, 103 (2004); 

[2] Shalashilin, D.V. , Burghardt, I.  J. Chem. Phys. 128, 084104 (2008);

[3] Shalashilin, D.V. J. Chem. Phys. 132, 244111 (2010);

[4] Makhov, D.V., K.Saita, Martinez T.J., Shalashilin,  D.V. ,Phys.Chem.Chem.Phys., 17, 3316 (2015);

[5] Kirrander, A., Shalashilin, D.V. Phys. Rev. A 84, 033406 (2011);

[6]. Sai-Yun Ye, Shalashilin D.V., Serafini A. Phys. Rev. A 86, 032312 (2012);

Please state your entry requirements plus any necessary or desired background

First or Upper Second Class UK Bachelor (Honours) or equivalent

Subject Area

Biochemistry, Macromolecular Chemistry, Physical Chemistry

Keywords

Chemistry, Mathematics, Physical Chemistry, Physical Sciences