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Structural feature in dynamical processes accelerated transition state calculations.

Hongsheng Cai1, Guoyuan Liu1, Peiqi Qiu1

  • 1Department of Materials Science and Engineering, Southern University of Science and Technology, Shenzhen, Guangdong 518055, China.

The Journal of Chemical Physics
|February 22, 2023
PubMed
Summary
This summary is machine-generated.

We discovered that atoms in minimum energy paths retain bond lengths similar to stable states. This led to the adaptive semirigid body approximation (ASBA) for faster, robust transition state calculations in dynamic processes.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Chemical physics

Background:

  • Minimum energy path (MEP) searches are crucial for predicting transition states in dynamic processes.
  • These searches are computationally intensive and time-consuming.
  • Accurate initial guesses for MEP structures are vital for efficient calculations.

Purpose of the Study:

  • To develop a faster and more robust method for initial guesses in MEP searches.
  • To improve the efficiency of transition state calculations.
  • To leverage the behavior of atomic displacements in MEP structures.

Main Methods:

  • Analysis of atomic displacements and bond lengths in Minimum Energy Path (MEP) structures.
  • Proposal and implementation of the adaptive semirigid body approximation (ASBA) for initial MEP guess generation.
  • Optimization of ASBA-generated initial guesses using the nudged elastic band (NEB) method.

Main Results:

  • Discovery that largely displaced atoms in MEP structures maintain transient bond lengths similar to initial/final states.
  • ASBA provides physically reasonable initial guesses for MEP structures.
  • Transition state calculations using ASBA are significantly faster and robust compared to linear interpolation and image-dependent pair potential methods.

Conclusions:

  • The adaptive semirigid body approximation (ASBA) offers a significant speedup for transition state calculations.
  • ASBA improves the robustness of MEP searches by providing better initial guesses.
  • This method is applicable to diverse dynamical processes across bulk, surface, and 2D systems.