TY  - JOUR
A1  - Kottmann, Jakob S.
A1  - Schleich, Philipp
A1  - Tamayo-Mendoza, Teresa
A1  - Aspuru-Guzik, Alan
T1  - Directly determined pair-natural orbitals and their implications on quantum algorithms for chemistry
T2  - Bulletin of the American Physical Society
N2  - I will discuss recent results that apply directly determined pair-natural orbitals to quantum chemistry algorithms on quantum computers (arxiv:2008.02819). The approach allows the automated construction of system-adapted orbitals through a classical surrogate model, leading to compact Hamiltonians with significantly reduced qubit requirements. Furthermore, the physical properties of the surrogate model can be exploited in the construction of low-depth quantum circuits. I will give a high level overwiev over the involved physical principles and numerical techniques, combined with more detailed illustrations on explicit examples.
Y1  - 2023
UR  - https://opus.bibliothek.uni-augsburg.de/opus4/frontdoor/index/index/docId/102002
VL  - 66
IS  - 1
SP  - X25.00001
PB  - American Physical Society (APS)
CY  - College Park, MD
ER  -