# Visualizing Complex-Valued Molecular Orbitals

## TL;DR

This paper introduces a visualization tool for complex-valued molecular orbitals that encodes phase information on mesh vertices, revealing rich chemical and physical insights often overlooked in traditional methods.

## Contribution

The work presents a novel program for visualizing complex-valued molecular orbitals, highlighting phase information and its significance in chemical and physical analysis.

## Key findings

- Visualizations reveal phase information in molecular orbitals.
- Application to systems with spin-orbit coupling and magnetic fields.
- Enhanced understanding of chemical and physical properties.

## Abstract

We report an implementation of a program for visualizing complex-valued molecular orbitals. The orbital phase information is encoded on each of the vertices of triangle meshes using the standard color wheel. Using this program, we visualized the molecular orbitals for systems with spin-orbit couplings, external magnetic fields, and complex absorbing potentials. Our work has not only created visually attractive pictures, but also clearly demonstrated that the phases of the complex-valued molecular orbitals carry rich chemical and physical information of the system, which has often been unnoticed or overlooked.