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SUMMARY:Materials research within the Excalibur Project: Is it time to exp
 loit Quantum Computers?
DTSTART;VALUE=DATE-TIME:20231205T100000Z
DTEND;VALUE=DATE-TIME:20231205T102000Z
DTSTAMP;VALUE=DATE-TIME:20260814T185337Z
UID:indico-contribution-1916@events.chpc.ac.za
DESCRIPTION:Speakers: Scott Woodley (UCL)\nExascale computing is coming an
 d given the large anticipated power consumption it is prudent to first ens
 ure both the users and the software are exascale ready before investing in
  the hardware. The [Excalibur][1] Project is UK's response to this challen
 ge\, which funds a range of hardware and software projects and train the n
 ext generation of Research Software Engineers. One of these funded Excalib
 ur projects is called [QEVEC][2]\, which seeks to determine whether quantu
 m computers could potentially be employed as accelerators for classical HP
 C. Part of the QEVEC project has targeted the use of D-wave annealers (qua
 ntum computers) to tackle problems\, in the field of computational chemist
 ry and materials science\, that are intractable on classical computers.\n\
 nIn this talk\, I will show how the relative energy of defective graphene 
 structures can be calculated by using a quantum annealer. This simple syst
 em is used to guide the audience through the steps needed to translate a c
 hemical structure (a set of atoms) and energy model to a representation th
 at can be implemented on quantum annealers (a set of qubits). I discuss in
  detail how different energy contributions can be included in the model an
 d what their effect is on the final result. The code used to run the simul
 ation on D-Wave quantum annealers is made available as a Jupyter Notebook 
 - more details can be found in our recent [publication][3]. The first part
  of this talk is designed to be a quick-start guide for the computational 
 chemists interested in running their first quantum annealing simulations. 
 The methodology outlined in this talk represents the foundation for simula
 ting more complex systems\, such as solid solutions and disordered systems
 \, which I will go on to discuss and show latest results for three differe
 nt solid solutions\, to demonstrate the versatility of our developed metho
 d. Each system has interesting technological applications: N-doped graphen
 e in catalysis and energy materials\, Al$_{\\delta}$Ga$_{1-\\delta}$N in o
 ptoelectronics and Mo$_\\delta$W$_{1-\\delta}$ used as structural componen
 ts in nuclear and rocket systems because of their high high-temperature st
 rength\, high melting point\, and good corrosion resistance. Time permitti
 ng\, I will also present an overview of the Excalibur [PAX-HPC][4] project
 . \n\n\n  [1]: https://excalibur.ac.uk/\n  [2]: https://excalibur.ac.uk/pr
 ojects/qevec/\n  [3]: http://doi.org/10.1063/5.0151346\n  [4]: https://exc
 alibur.ac.uk/projects/pax-hpc-particles-at-exascale/\n\nhttps://events.chp
 c.ac.za/event/125/contributions/1916/
LOCATION:Skukuza 1-1-2+4 - Ndau + Nari
URL:https://events.chpc.ac.za/event/125/contributions/1916/
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