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An algorithm to find (and plug) "holes" in multi-dimensional surfaces.

Ankit Pandey¹, Bill Poirier¹

¹Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061, USA.

The Journal of Chemical Physics

|June 8, 2020

Summary

This summary is machine-generated.

We developed an algorithm to find "holes" in molecular potential energy surfaces (PESs). These unphysical artifacts can disrupt molecular simulations, but our method efficiently detects them.

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Area of Science:

Computational chemistry
Theoretical chemistry
Molecular dynamics

Background:

Potential energy surfaces (PESs) are crucial for understanding molecular motion.
Numerical artifacts, termed PES holes, can arise from fitting data, leading to unphysical results.
These holes, characterized by unphysical saddle points, can negatively impact dynamical calculations.

Purpose of the Study:

To develop an efficient algorithm for detecting holes in multi-dimensional real-valued surfaces.
To identify hole configurations and energies in molecular potential energy surfaces.
To provide tools for PES developers to identify and fix these numerical artifacts.

Main Methods:

Developed a novel algorithm to systematically detect holes in multi-dimensional surfaces.
Applied the algorithm to various molecular PESs with up to 30 degrees of freedom (DOF).
The Crystal code and user manual are provided for practical application.

Main Results:

Successfully identified previously undetected PES holes in multiple molecular systems.
Demonstrated the algorithm's efficiency across a range of PES complexities (up to 30 DOF).
Reported holes in PESs that have been in use for decades, highlighting their subtle nature.

Conclusions:

The developed algorithm provides an efficient and systematic method for detecting PES holes.
This tool can significantly benefit computational chemists by enabling the identification and correction of critical numerical artifacts.
The methodology is broadly applicable to any field dealing with multi-dimensional surface analysis.