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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

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Related Experiment Video

Updated: Mar 19, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Frozen natural orbitals for projection-based embedding method and its application to quantum computation.

Tong Cheng^1,2, Jun Zeng³, Minghui Yang¹

¹Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences, Wuhan 430071, China.

The Journal of Chemical Physics

|March 18, 2026

Summary

This summary is machine-generated.

We developed a frozen natural orbitals (FNOs) approach to accelerate computational chemistry. This method accurately models large molecular systems using fewer virtual orbitals, enhancing efficiency for quantum computing applications.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Modeling

Background:

Projection-based embedding models large molecular systems by partitioning computations.
High-accuracy wavefunction theory applied to active regions presents a computational bottleneck.

Purpose of the Study:

Introduce a frozen natural orbitals (FNOs) approach to overcome computational limitations.
Improve the efficiency and accuracy of modeling large molecular systems.

Main Methods:

Developed an FNOs approach to compress the virtual orbital space.
Generated a compact set of natural orbitals for accelerated correlation energy recovery.
Evaluated the FNO-based embedding method against alternative virtual space truncation techniques.

Main Results:

The FNO-embedded method achieved accurate correlation energies with significantly fewer virtual orbitals.
Demonstrated superior performance compared to two alternative virtual space truncation approaches.
Showcased the effectiveness of FNOs across a diverse range of molecular systems.

Conclusions:

The FNOs approach offers a computationally efficient and accurate method for modeling large molecular systems.
Reduced orbital requirements facilitate quantum simulations on near-term quantum hardware.
FNOs show significant potential for advancing quantum computing in chemistry.