# Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations

## TL;DR

This paper introduces a code-independent, compact, and nearly lossless method for representing one-electron wavefunctions and volumetric data from electronic-structure calculations, facilitating efficient storage and analysis.

## Contribution

The authors develop a novel, nearly lossless, code-independent representation for electronic-structure data that minimizes storage and enhances data analysis capabilities.

## Key findings

- Significantly reduces digital storage requirements.
- Ensures minimal differences from original data.
- Compatible with various electronic-structure analysis tools.

## Abstract

We present a code-independent compact representation of one-electron wavefunctions and other volumetric data (electron density, electrostatic potential, etc.) produced by electronic-structure calculations. The compactness of the representation insures minimization of digital storage requirements for the computational data, while the code-independence makes the data ready for "big data" analytics. Our approach allows to minimize differences between original and the new representation, and is in principle information-lossless. The procedure for obtaining the wavefunction representation is closely related to construction of natural atomic orbitals, and benefits from the localization of Wannier functions. Thus, our approach fits perfectly any infrastructure providing a code-independent tool set for electronic-structure data analysis.