Iterative Implementation of the Dipole Interaction Model for Atomic Polarizabilities

TL;DR

A new iterative method improves the calculation of atomic polarizabilities without sacrificing accuracy or increasing memory use.

Contribution

A direct iterative approach for polarizability calculations that avoids matrix inversion and maintains precision at scale.

Findings

The new method eliminates matrix inversion, enabling large-scale polarizability calculations.

Memory usage is optimized by avoiding storage of large arrays.

The approach maintains accuracy while allowing efficient computation for large systems.

Abstract

Despite its name, the dipole interaction model (DIM) serves not only to adjust dipole moments due to atomic interactions but also to assess polarizabilities. Traditionally, polarizability calculations via DIM rely on matrix inversion, posing constraints on memory usage and computational time. Recent implementations have shown significant performance boosts by employing an iterative inversion solver, albeit reducing accuracy. In this paper, we present a direct approach for computing polarizabilities via iterative cycles, eliminating the need for matrix inversion. This allows for scaling up the model to hundreds of thousands of atoms without sacrificing precision, as often happens when simplifying the standard inversion procedure to reduce computational costs. Additionally, we have addressed memory issues associated with storing extensive arrays in standard implementations. Our advancement holds promise for diverse applications, providing an efficient method for exploring polarizabilities in various systems.

New iterative implementation of the point‐dipole interaction model, enabling rapid and precise prediction of anisotropic atomic and molecular polarizabilities.

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