ArticleJournal of chemical theory and computation2019
Bootstrap Embedding for Molecules.
Article in Journal of chemical theory and computation, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- How to Use Quantum Computers for Biomolecular Free Energies.Journal of chemical theory and computation · 2026Article
- A Stochastic Cluster Expansion for Electronic Correlation in Large Systems.The journal of physical chemistry letters · 2026Article
- Automatic Molecule Fragmentation for Density Matrix Embedding Theory.The journal of physical chemistry. A · 2025Article
- Toward a Full Configurational Accuracy Calculation of an Arbitrary Molecule via Fragment Embedding and a Stochastic Solver.The journal of physical chemistry letters · 2024Article
- Toward practical quantum embedding simulation of realistic chemical systems on near-term quantum computers.Chemical science · 2022Article
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Authors and funding
4 authors.
Funding
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Abstract
Fragment embedding is one way to circumvent the high computational scaling of accurate electron correlation methods. The challenge of applying fragment embedding to molecular systems primarily lies in the strong entanglement and correlation that prevent accurate fragmentation across chemical bonds. Recently, Schmidt decomposition has been shown effective for embedding fragments that are strongly coupled to a bath in several model systems. In this work, we extend a recently developed quantum embedding scheme, bootstrap embedding (BE), to molecular systems. The resulting method utilizes the matching conditions naturally arising from using overlapping fragments to optimize the embedding. Numerical simulation suggests that the accuracy of the embedding improves rapidly with fragment size for small molecules, whereas larger fragments that include orbitals from different atoms may be needed for larger molecules. BE scales linearly with system size (apart from an integral transform) and hence can potentially be useful for large-scale calculations.
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Registered trials
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