Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations

For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in quantum computing such as select configuration interaction (...

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Bibliographic Details
Main Authors: Eric J. Bylaska, Duo Song, Nicholas P. Bauman, Karol Kowalski, Daniel Claudino, Travis S. Humble
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-03-01
Series:Frontiers in Chemistry
Subjects:
quantum computing
ADAPT-VQE
many-body calculations
DUCC
pseudopotential plane-wave
correlation optimized virtual orbitals
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2021.603019/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2021.603019/full

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