TGMin: An efficient global minimum searching program for free and surface-supported clusters.
Basin-Hopping
TGMin
boron clusters
photoelectron spectroscopy
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
15 Apr 2019
15 Apr 2019
Historique:
received:
07
07
2018
revised:
10
09
2018
accepted:
19
09
2018
pubmed:
15
12
2018
medline:
15
12
2018
entrez:
15
12
2018
Statut:
ppublish
Résumé
In this article, we introduce an efficient global-minimum structural search program named Tsinghua Global Minimum 2 (TGMin-2), which is the successor of the original TGMin algorithm that was developed in our group in 2011. We have introduced a number of new features and improvements into TGMin-2, including a symmetric structure generation algorithm that can produce good initial seeds for small- and medium-size clusters, the duplicated structure identification algorithm, and the improved structure adaption algorithm that was implemented in the original TGMin code. To predict the simulated photoelectron spectrum (PE spectrum) automatically, we also implemented a standalone program named AutoPES (Auto Photoelectron Spectroscopy), which can be used to simulate PE spectra and compare them with experimental results automatically. We have demonstrated that TGMin-2 and AutoPES are powerful tools for studying free and surface-supported molecules, clusters, and nanoclusters. © 2018 Wiley Periodicals, Inc.
Types de publication
Journal Article
Langues
eng
Pagination
1105-1112Subventions
Organisme : National Natural Science Foundation of China
ID : 21433005
Organisme : National Natural Science Foundation of China
ID : 21590792
Organisme : National Natural Science Foundation of China
ID : 91645203
Organisme : Science Challenge Project
ID : U1501501
Organisme : Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
ID : U1501501
Informations de copyright
© 2018 Wiley Periodicals, Inc.