Quantum simulation of realistic materials in first quantization using non-local pseudopotentials

Abstract This paper improves and demonstrates the usefulness of the first quantized plane-wave algorithms for the quantum simulation of electronic structure. We describe our quantum algorithm for first quantized simulation that accurately includes pseudopotentials. We focus on the Goedecker-Tetter-H...

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Bibliographic Details

Published in:	npj Quantum Information
Main Authors:	Dominic W. Berry, Nicholas C. Rubin, Ahmed O. Elnabawy, Gabriele Ahlers, A. Eugene DePrince, Joonho Lee, Christian Gogolin, Ryan Babbush
Format:	Article
Language:	English
Published:	Nature Portfolio 2024-12-01
Online Access:	https://doi.org/10.1038/s41534-024-00896-9