Magnetizability tensors from auxiliary density functional theory.

Area of Science:

• Computational chemistry
• Quantum chemistry
• Theoretical chemistry

Background:

• Magnetizability calculations are crucial for understanding molecular magnetic properties.
• Conventional density functional theory (DFT) methods can be computationally intensive for large systems.
• Gauge-including atomic orbitals (GIAO) are essential for accurate magnetic property calculations.

Purpose of the Study:

• To derive working equations for magnetizability tensor calculations using auxiliary DFT with GIAO (ADFT-GIAO).
• To develop a computationally efficient and accurate method for large molecular systems.
• To validate the ADFT-GIAO approach by comparing its results with conventional methods.

Main Methods:

• Derivation of working equations for ADFT-GIAO.
• Implementation of the ADFT-GIAO method, avoiding numerical integration of GIAOs.
• Validation of the method's accuracy and efficiency.

Main Results:

• The ADFT-GIAO method successfully calculates the magnetizability tensor.
• Numerical integration of GIAOs was successfully avoided without compromising accuracy.
• The method is validated for systems exceeding 1000 atoms and 14,000 basis functions.

Conclusions:

• ADFT-GIAO provides a reliable and efficient implementation for magnetizability calculations.
• The simplification of avoiding numerical integration is accurate.
• This method enables the study of larger and more complex molecular systems.