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Postgraduate Admissions

Dr Alexander Thom

Developing New Methodologies In Electronic Structure Theory

My research group develops and uses new methods to calculate the electronic structure of both molecular and solid-state systems.  We have two main focuses: tackling the scaling of highly accurate coupled cluster methods by using Monte Carlo sampling, and designing computationally inexpensive methods for multi-reference systems as an alternative to CASSCF. These methods usually involve writing new software and we use a range of programming languages: Fortran, C++ and Python, and exploiting massively parallel compute architectures, as well as GPUs and reprogrammable hardware (FPGAs).


Holomorphic Hartree–Fock Theory. An Inherently Multireference Approach J. Chem. Theory Comput. 2016, 12, 167

Stochastic Coupled Cluster Theory Phys. Rev. Lett. 2010, 105, 263004.

Towards the Exploitation of eXascale Technology for Reconfigurable Architectures. 2016 Meeting Abstract 10.1109/ReCoSoC.2016.7533896.
T  01223 336470