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Real-space chemistry on quantum computers: a fault-tolerant algorithm with adaptive grids and a transcorrelated extension

Year: 2026

Type: article

Abstract: Adaptive real-space grids and transcorrelated Hamiltonians reduce spatial overheads in first quantized quantum chemistry, enabling fault-tolerant workflows for molecular ground-state energy estimation.

Source: Digital Discovery

DOI: 10.1039/d6dd00002a

Authors: César Feniou, Christopher Cherfan, Julien Zylberman, Baptiste Claudon, Jean-Philip Piquemal, Emmanuel Giner

Institutions: Centre National de la Recherche Scientifique, Sorbonne Université, Laboratoire de Chimie Théorique, Qubit Pharmaceuticals, École Polytechnique Fédérale de Lausanne, Université Paris Sciences et Lettres, Laboratoire d’Etudes du Rayonnement et de la Matière en Astrophysique et Atmosphères, Laboratoire Jacques-Louis Lions

Language: English

Topic: Quantum Computing Algorithms and Architecture

Subfield: Artificial Intelligence

Field: Computer Science

Domain: Physical Sciences

Open Access status: diamond

Funders: European Commission, Agence Nationale de la Recherche, H2020 European Research Council

Awards: Etude de la pile quantique : Algorithmes, modèles de calcul et simulation pour l’informatique quantique, G2361257913, G7683707404, Extreme-scale Mathematically-based Computational Chemistry

OpenAlex ID: W4415310125

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