Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to...

Area of Science:

• Quantum Chemistry
• Computational Materials Science
• Strong Electron Correlation

Background:

• Accurate modeling of strong electron correlation is a major challenge in quantum chemistry.
• Multireference methods are effective but scale poorly with system size, limiting their use for large systems.
• Quantum embedding provides a way to divide complex systems into smaller, manageable parts.

Purpose of the Study:

• To review recent advancements in multireference density matrix embedding and localized active space self-consistent field (SCF) methods.
• To explore the application of these embedding techniques to complex molecules and extended materials.
• To discuss both classical and quantum computing implementations of these approaches.

Main Methods:

• Multireference density matrix embedding
• Localized active space self-consistent field (SCF) methods
• Quantum embedding techniques

Main Results:

• Recent advances enable the application of multireference methods to larger and more complex systems.
• Both classical and quantum computing approaches show promise for these embedding methods.
• These methods extend the capabilities of quantum chemistry for studying materials.

Conclusions:

• Quantum embedding offers a scalable path to address strong electron correlation in large systems.
• The development of these methods, especially with quantum computing, will significantly advance quantum chemistry and materials science.
• These techniques bridge classical embedding concepts with quantum computational approaches.