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SUMMARY:Quantum simulations of chemistry in first quantization with any ba
 sis set - Alexsei Ivanov\, Riverlane
DTSTART:20251015T113000Z
DTEND:20251015T130000Z
UID:TALK236473@talks.cam.ac.uk
CONTACT:Chiara Leadbeater
DESCRIPTION:Quantum computation of the energy of molecules and materials i
 s one of the most promising applications of fault-tolerant quantum compute
 rs. Practical applications require development of quantum algorithms with 
 reduced resource requirements. Previous work has mainly focused on quantum
  algorithms where the Hamiltonian is represented in second quantization wi
 th compact basis sets while existing methods in first quantization are lim
 ited to a grid-based basis. In this work\, we present a new method to solv
 e the generic ground-state chemistry problem in first quantization using a
 ny basis set. We achieve asymptotic speedup in Toffoli count for molecular
  orbitals\, and orders of magnitude improvement using dual plane waves as 
 compared to the second quantization counterparts. In some instances\, our 
 approach provides similar or even lower resources compared to previous fir
 st quantization plane wave algorithms that\, unlike our approach\, avoids 
 the loading of the classical data. The developed methodology can be applie
 d to variety of applications\, where the matrix elements of a first quanti
 zed Hamiltonian lack simple circuit representation.
LOCATION:Todd-Hamied Room\, Department of Chemistry\, Cambridge
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