Quantum Chemistry Calculations using Energy Derivatives on Quantum Computers
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2022.111506
Abstract: Quantum chemistry calculations such as the prediction of molecular properties and modeling of chemical reactions are a few of the critical areas where near-term quantum computers can showcase quantum advantage. We present a method to… read more here.
Keywords: chemistry; energy; chemistry calculations; quantum chemistry ... See more keywords
Calculating energy derivatives for quantum chemistry on a quantum computer
Sign Up to like & getrecommendations! Published in 2019 at "npj Quantum Information"
DOI: 10.1038/s41534-019-0213-4
Abstract: Modeling chemical reactions and complicated molecular systems has been proposed as the “killer application” of a future quantum computer. Accurate calculations of derivatives of molecular eigenenergies are essential toward this end, allowing for geometry optimization,… read more here.
Keywords: quantum; quantum computer; chemistry; geometry ... See more keywords