Structural feature in dynamical processes accelerated transition state calculations

Cai，Hongsheng1; Liu，Guoyuan1; Qiu，Peiqi1; Luo，Guangfu1,2

2023-02-21

10.1063/5.0128376

JOURNAL OF CHEMICAL PHYSICS   Impact Factor & Quartile

0021-9606

1089-7690

Minimum energy path (MEP) search is a vital but often very time-consuming method to predict the transition states of versatile dynamic processes in chemistry, physics, and materials science. In this study, we reveal that the largely displaced atoms in the MEP structures maintain transient chemical bond lengths resembling those of the same type in the stable initial and final states. Based on this discovery, we propose an adaptive semirigid body approximation (ASBA) to construct a physically reasonable initial guess for the MEP structures, which can be further optimized by the nudged elastic band method. Examination of several distinct dynamical processes in bulk, on crystal surface, and through two-dimensional system shows that our transition state calculations based on the ASBA results are robust and significantly faster than those based on the popular linear interpolation and image-dependent pair potential methods.

SCI

English

First ; Corresponding

Guangdong Provincial Key Laboratory of Computational Science and Material Design[2019B030301001] ; Introduced Innovative R&D Team of Guangdong[2017ZT07C062] ; Shenzhen Science and Technology Innovation Commission[JCYJ20200109141412308]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000933631400001

AIP Publishing

CHEMISTRY

2-s2.0-85148550210

Scopus

1.Department of Materials Science and Engineering,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China
2.Guangdong Provincial Key Laboratory of Computational Science and Material Design,Southern University of Science and Technology,Shenzhen,Guangdong,518055,China

Cai，Hongsheng,Liu，Guoyuan,Qiu，Peiqi,et al. Structural feature in dynamical processes accelerated transition state calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2023,158(7).

Cai，Hongsheng,Liu，Guoyuan,Qiu，Peiqi,&Luo，Guangfu.(2023).Structural feature in dynamical processes accelerated transition state calculations.JOURNAL OF CHEMICAL PHYSICS,158(7).

Cai，Hongsheng,et al."Structural feature in dynamical processes accelerated transition state calculations".JOURNAL OF CHEMICAL PHYSICS 158.7(2023).