An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Theoretical Chemistry

Background:

• The Quantum Theory of Atoms in Molecules (QTAIM) provides a framework for defining atoms within molecules.
• Accurate computation of atomic properties requires efficient numerical integration techniques.
• Existing methods may face challenges with computational efficiency for large systems.

Purpose of the Study:

• To introduce a novel and efficient method for computing atomic properties based on QTAIM.
• To improve the computational speed of calculating molecular properties.
• To validate the method's performance on various molecular systems.

Main Methods:

• A real-space integration grid is partitioned into subsets corresponding to atomic basins.
• The partition is constructed by following the steepest ascent path of the electron density.
• A technique exploiting the cellular nature of the grid is employed to enhance computational speed.

Main Results:

• The method successfully computes atomic properties, including energies, charges, and dipole/quadrupole moments.
• The partitioning strategy effectively reduces integration complexity.
• The algorithm demonstrates improved performance due to grid exploitation.

Conclusions:

• The proposed method offers an efficient and accurate way to calculate atomic properties within the QTAIM framework.
• This advancement can accelerate computational chemistry research by enabling faster property calculations.
• The technique is applicable to atoms and non-nuclear attractors in various molecules.