# Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries

**Authors:** Julia E. Rice, Tanvi P. Gujarati, Tyler Y. Takeshita, Joe Latone, Mario Motta, Andreas Hintennach, Jeannette M. Garcia  
**arXiv:** [2001.01120](https://arxiv.org/abs/2001.01120)  
**Date:** 2020-01-04  
**Summary page:** https://www.summarizepaper.com/en/paper/2001.01120v1/

## Key points

- Study focuses on quantum chemistry simulations of key molecules in lithium-sulfur batteries
- Research showcases computational prowess through dissociation curves and dipole moments
- Ability to calculate dipole moments using quantum simulators with up to 21 qubits for lithium sulfur salt molecule
- Successful computation of dipole moment for LiH molecule using four qubits on IBM Q Valencia device
- First successful dipole moment calculations on quantum hardware
- Findings contribute to advancing understanding of industrial molecules and potential of quantum computing in chemical simulations
- Implications for materials science, battery technology, and innovation in molecular design and analysis

## Summary

In their study titled "Quantum Chemistry Simulations of Dominant Products in Lithium-Sulfur Batteries," authors Julia E. Rice, Tanvi P. Gujarati, Tyler Y. Takeshita, Joe Latone, Mario Motta, Andreas Hintennach, and Jeannette M. Garcia delve into the realm of quantum chemistry simulations focusing on four industrially relevant molecules: lithium hydride (LiH), hydrogen sulfide (H2S), lithium hydrogen sulfide (LiSH), and lithium sulfide (Li2S). The researchers present dissociation curves and dipole moments for these molecules to showcase their computational prowess. This research highlights the ability to calculate dipole moments using up to 21 qubits on a quantum simulator specifically for a lithium sulfur salt molecule. Additionally, the team demonstrates their capability to compute the dipole moment of the LiH molecule utilizing four qubits on the IBM Q Valencia device. This groundbreaking achievement marks a significant milestone as it represents the first instance of successful dipole moment calculations on quantum hardware. The findings presented in this study contribute to advancing our understanding of these crucial industrial molecules and underscore the potential of quantum computing in tackling complex chemical simulations. With implications for materials science and battery technology, this research opens up new avenues for leveraging quantum technologies in solving real-world problems and driving innovation in molecular design and analysis.