Efficient quantum computation of molecular forces and other energy gradients

Efficient quantum computation of molecular forces and other energy gradients

While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular properties can be expressed an energy derivative, including molecula...

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Bibliographic Details
Main Authors: Thomas E. O'Brien, Michael Streif, Nicholas C. Rubin, Raffaele Santagati, Yuan Su, William J. Huggins, Joshua J. Goings, Nikolaj Moll, Elica Kyoseva, Matthias Degroote, Christofer S. Tautermann, Joonho Lee, Dominic W. Berry, Nathan Wiebe, Ryan Babbush
Format: Article
Language:English
Published: American Physical Society 2022-12-01
Series:Physical Review Research
Online Access:http://doi.org/10.1103/PhysRevResearch.4.043210

Internet

http://doi.org/10.1103/PhysRevResearch.4.043210

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