PMID- 30011207
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20180802
LR  - 20180802
IS  - 1948-7185 (Electronic)
IS  - 1948-7185 (Linking)
VI  - 9
IP  - 15
DP  - 2018 Aug 2
TI  - Crossing Classified and Corrected Fewest Switches Surface Hopping.
PG  - 4319-4325
LID - 10.1021/acs.jpclett.8b01902 [doi]
AB  - In the traditional fewest switches surface hopping (FSSH), trivial crossings 
      between uncoupled or weakly coupled states have highly peaked nonadiabatic 
      couplings and thus are difficult to deal with in the preferred, adiabatic 
      representation. Here, we classify surface crossings into four general types and 
      propose a parameter-free crossing corrected FSSH (CC-FSSH) algorithm, which could 
      treat multiple trivial crossings within a time interval. As examples, Holstein 
      Hamiltonians with different parameters are adopted to mimic electron dynamics in 
      tens to hundreds of molecules, which suffer from severe trivial crossing 
      problems. Using existed surface hopping approaches as references, we show that 
      CC-FSSH exhibits significantly fast time interval convergence and weak system 
      size dependence. In all cases, a reliable description is achieved with a large 
      time interval of 1 fs. With a simple formalism and the ability to describe 
      complex surface crossings, CC-FSSH could potentially simulate general 
      nonadiabatic dynamics in nanoscale materials with a high efficiency.
FAU - Qiu, Jing
AU  - Qiu J
AD  - Department of Chemistry , Zhejiang University , Hangzhou 310027 , China.
FAU - Bai, Xin
AU  - Bai X
AD  - Department of Chemistry , Zhejiang University , Hangzhou 310027 , China.
FAU - Wang, Linjun
AU  - Wang L
AUID- ORCID: 0000-0002-6169-7687
AD  - Department of Chemistry , Zhejiang University , Hangzhou 310027 , China.
LA  - eng
PT  - Journal Article
DEP - 20180718
PL  - United States
TA  - J Phys Chem Lett
JT  - The journal of physical chemistry letters
JID - 101526034
EDAT- 2018/07/17 06:00
MHDA- 2018/07/17 06:01
CRDT- 2018/07/17 06:00
PHST- 2018/07/17 06:00 [pubmed]
PHST- 2018/07/17 06:01 [medline]
PHST- 2018/07/17 06:00 [entrez]
AID - 10.1021/acs.jpclett.8b01902 [doi]
PST - ppublish
SO  - J Phys Chem Lett. 2018 Aug 2;9(15):4319-4325. doi: 10.1021/acs.jpclett.8b01902. 
      Epub 2018 Jul 18.