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SUMMARY:Classical and Quantum Density Functional Theory for Materials Scie
 nce - Angus Lockhart &lt\;angus@secqai.com&gt\;
DTSTART:20250522T130000Z
DTEND:20250522T140000Z
UID:TALK232519@talks.cam.ac.uk
CONTACT:Sri Aitken
DESCRIPTION:This presentation reports on the work carried out during a six
 -month PhD placement at SECQAI\, which focused on the application of both 
 classical and quantum density functional theory (DFT) methods to problems 
 in materials science. Two main research directions were pursued.\n\nThe fi
 rst project aimed to identify desirable material properties for single-pho
 ton avalanche diodes (SPADs)\, devices that are widely used in quantum opt
 ics and quantum communication. The approach was to relate key performance 
 metrics such as photon detection efficiency\, timing jitter\, and dark cou
 nt rate to underlying material parameters. These dependencies were derived
  using analytical models and linked to quantities accessible via first-pri
 nciples calculations. This work forms the basis for the development of hig
 h-throughput computational workflows for automated materials screening in 
 SPAD applications.\n\nThe second project explored the implementation of pl
 ane-wave DFT calculations on quantum hardware using the variational quantu
 m eigensolver (VQE) algorithm. An analysis of the numerical complexity of 
 classical DFT was carried out\, and a prototype VQE implementation was dev
 eloped within the ABINIT simulation package. The project identified the ma
 in computational challenges involved and outlined the necessary steps for 
 realizing a quantum advantage in this context.\n\nThe presentation will pr
 ovide an overview of both projects\, including theoretical background\, me
 thods\, and results\n
LOCATION:East 1/West Hub
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