Local Descriptors of Dynamic and Nondynamic Correlation

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Electronic Structure Theory

Background:

• Accurate electronic structure calculations require precise electron correlation descriptions.
• Existing scalar measures for electron correlation lack spatial resolution.
• Distinguishing dynamic and nondynamic correlation is crucial for method selection.

Purpose of the Study:

• Introduce novel real-space descriptors for dynamic and nondynamic electron correlation.
• Develop methods for orbital decomposition of these correlation measures.
• Provide global quantification of electron correlation from local descriptors.

Main Methods:

• Developed real-space local descriptors for electron correlation.
• Incorporated orbital decomposition into the descriptors.
• Integrated local descriptors to obtain global correlation metrics.
• Applied descriptors to diverse chemical systems.

Main Results:

• Demonstrated the capability of local descriptors to quantify dynamic and nondynamic correlation.
• Showcased applicability across various chemical systems and correlation regimes.
• Validated the orbital decomposition feature of the descriptors.

Conclusions:

• The new real-space descriptors offer a localized perspective on electron correlation.
• These descriptors can be readily integrated into various quantum chemistry methods.
• Facilitates more accurate and tailored electronic structure calculations.