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PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics.

Dmitry A Fedorov¹, Stefan Seritan^2,3, B Scott Fales^2,3

¹Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, United States.

Journal of Chemical Theory and Computation

|July 21, 2020

Summary

This summary is machine-generated.

PySpawn simplifies complex ab initio multiple spawning (AIMS) simulations for nonadiabatic quantum molecular dynamics. This new software package enhances accessibility and analysis for researchers studying molecular dynamics and photoswitches.

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Area of Science:

Computational Chemistry
Quantum Dynamics
Software Development

Background:

The ab initio multiple spawning (AIMS) method is powerful for nonadiabatic quantum molecular dynamics but is complex to implement and use.
Existing AIMS algorithms pose challenges in software development, deployment, and data analysis.

Purpose of the Study:

To introduce PySpawn, a novel software package designed to simplify the AIMS method.
To facilitate the use of AIMS for nonadiabatic molecular dynamics simulations.

Main Methods:

PySpawn reorganizes the AIMS algorithm using a task-based approach for improved restart capabilities and future parallelization.
An interface to the TeraChem electronic structure software package is described.
PySpawn includes an interactive Python analysis module for user-friendly data interpretation.

Main Results:

PySpawn successfully addresses the complexities associated with AIMS software development and deployment.
The software enables fine-grained restart capabilities, crucial for long simulations.
A demonstration of PySpawn's capabilities using complete active space self-consistent field (CASSCF)-based AIMS simulations of a molecular photoswitch is presented.

Conclusions:

PySpawn significantly lowers the barrier to entry for utilizing AIMS in computational chemistry.
The software package is poised to enhance research in nonadiabatic molecular dynamics and related fields.
PySpawn offers a user-friendly solution for complex quantum dynamics simulations.