Electron density analysis of large (molecular and periodic) systems: A parallel implementation.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Evaluating one-electron properties of large molecular and periodic systems is computationally intensive.
• Analyzing electron charge density (ECD) and its topology is crucial for understanding chemical bonding and molecular properties.

Purpose of the Study:

• To present a parallel implementation of algorithms for calculating one-electron properties.
• To enable efficient and low-cost evaluation of various properties for large-scale systems.
• To facilitate comprehensive topological analysis of ECD.

Main Methods:

• Development and parallelization of algorithms for one-electron property calculations.
• Application to large molecular and periodic systems of any dimensionality.
• Utilizing Bader's quantum theory of atoms in molecules for ECD topological analysis.

Main Results:

• Effective evaluation of electron charge and momentum densities, electrostatic potential, X-ray structure factors, and Compton profiles.
• Significant speedup achieved through parallelization.
• Example: Analysis of crystallized crambin protein reduced from 32 days (serial) to under 2 days (parallel on 32 processors).

Conclusions:

• The parallel implementation offers substantial computational savings for analyzing large systems.
• This approach enhances the feasibility of detailed electronic structure and topological analyses.
• Accelerated computations pave the way for more in-depth studies in computational chemistry and materials science.