Directly determined pair-natural orbitals and their implications on quantum algorithms for chemistry
- 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.
| Author: | Jakob S. KottmannORCiDGND, Philipp Schleich, Teresa Tamayo-Mendoza, Alan Aspuru-Guzik |
|---|---|
| Frontdoor URL | https://opus.bibliothek.uni-augsburg.de/opus4/102002 |
| URL: | https://meetings.aps.org/Meeting/MAR21/Session/X25.1 |
| Parent Title (English): | Bulletin of the American Physical Society |
| Publisher: | American Physical Society (APS) |
| Place of publication: | College Park, MD |
| Type: | Article |
| Language: | English |
| Year of first Publication: | 2021 |
| Release Date: | 2023/02/14 |
| Volume: | 66 |
| Issue: | 1 |
| First Page: | X25.00001 |
| Institutes: | Fakultät für Angewandte Informatik |
| Fakultät für Angewandte Informatik / Institut für Informatik | |
| Fakultät für Angewandte Informatik / Institut für Informatik / Professur für Quantenalgorithmik |
