analiza aiqbench
The paper proposes eCAS, an orbital embedding method that splits a molecular system into a small region of interest and its environment, then solves the resulting localized active spaces independently. Its main practical claim is that it avoids demands such as measuring reduced density matrices or repeated iterative evaluations, which matter for near-term quantum hardware. Readers should treat this as a methods paper with no hardware results in the abstract. Its value depends on whether the scaling and accuracy benefits hold on real benchmark systems.
eCAS: An Orbital Embedding Method for Quantum Computing
arXiv:2610.41517v1 Announce Type: new Abstract: Future fault-tolerant quantum computers will allow us to calculate electronic structures of atomistic systems. However, these systems will be intrinsically limited in size, requiring embedding theories for many systems because of the unfavorable scaling of the number of terms describing the electron-electron interaction in the second-quantized electronic Hamiltonian. Quantum embedding theories address this challenge by partitioning a quantum system into a region of interest, the impurity, and its (larger) complement, the environment. However, currently available quantum embedding methods place restrictive demands on near-future quantum computers, such as the need to measure reduced density matrices or the need for repeated evaluations. Here, we introduce the new orbital embedding method eCAS that steers clear of these pitfalls by constructing a multi-CAS problem, the active spaces of which are localized and can be solved independently of each other with any quantum algorithm. This also allows for the development of comparatively simple gradient expressions. eCAS leverages the Schmidt decomposition to construct initial impurity and bath orbitals and augments them with localized environment orbitals, based on a mutual correlation criterion. The mutual correlation criterion makes eCAS systematically improvable without the need for any iteratively determined quantities.
Abstract:Future fault-tolerant quantum computers will allow us to calculate electronic structures of atomistic systems. However, these systems will be intrinsically limited in size, requiring embedding theories for many systems because of the unfavorable scaling of the number of terms describing the electron-electron interaction in the second-quantized electronic Hamiltonian. Quantum embedding theories address this challenge by partitioning a quantum system into a region of interest, the impurity, and its (larger) complement, the environment. However, currently available quantum embedding methods place restrictive demands on near-future quantum computers, such as the need to measure reduced density matrices or the need for repeated evaluations. Here, we introduce the new orbital embedding method eCAS that steers clear of these pitfalls by constructing a multi-CAS problem, the active spaces of which are localized and can be solved independently of each other with any quantum algorithm. This also allows for the development of comparatively simple gradient expressions. eCAS leverages the Schmidt decomposition to construct initial impurity and bath orbitals and augments them with localized environment orbitals, based on a mutual correlation criterion. The mutual correlation criterion makes eCAS systematically improvable without the need for any iteratively determined quantities.
Quantum Physics (quant-ph); Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph)
arXiv:2610.41517 [quant-ph]
(or arXiv:2610.41517v1 [quant-ph] for this version)
https://doi.org/10.48550/arXiv.2610.41517 Focus to learn more arXiv-issued DOI via DataCite (pending registration)
arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.
Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.
Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.
Text integral sub licența deschisă a publicației · 292 cuvinte
Subiecte conexe
Introducing OlmoEarth embeddings: Custom embedding exports from OlmoEarth Studio for downstream analysis
Hugging Face · 12 aug. 2026
Embedded quantum computing for many-body surface reaction
arXiv · 30 iul. 2026
SEA-Embedding: Open and Reproducible Text Embeddings for Southeast Asia
arXiv · 3 iun. 2026
Embedding Graph Kernel Entropy (EGKE): Fine-grained Hallucination Detection for LLMs from Embeddings
arXiv · 14 oct. 2026