PMID- 34169387
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20210625
IS  - 0948-5023 (Electronic)
IS  - 0948-5023 (Linking)
VI  - 27
IP  - 7
DP  - 2021 Jun 25
TI  - Probing the ground-state structural transition in small lithium clusters by 
      quantum Monte Carlo simulations.
PG  - 207
LID - 10.1007/s00894-021-04810-4 [doi]
AB  - The ground-state structural transition in small lithium clusters Li(n) (n = 4 - 
      6) is analyzed based on the many-body expansion of the interaction energy using 
      the total energy calculated by the fixed-node diffusion Monte Carlo (FN-DMC) 
      simulations. The results show that the transition from 2D to 3D structure occurs 
      through an intricate competition of attractive and repulsive interaction 
      energies. As the structure dimensionality increases from 2D to 3D, the 
      electron-correlation contribution to the interaction energy in the isomer of the 
      ground-state structure is always the largest.
FAU - Brito, B G A
AU  - Brito BGA
AD  - Departamento de Fisica, Instituto de Ciencias Exatas e Naturais e Educacao 
      (ICENE), Universidade Federal do Triangulo Mineiro - UFTM, 38064-200, Uberaba, 
      MG, Brazil.
FAU - Verde, E L
AU  - Verde EL
AD  - Instituto de Ciencias Exatas e da Terra, Universidade Federal de Mato Grosso, 
      3500, Pontal do Araguaia, MT, Brazil.
FAU - Hai, G-Q
AU  - Hai GQ
AD  - Instituto de Fisica de Sao Carlos, Universidade de Sao Paulo, 13560-970, Sao 
      Carlos, SP, Brazil.
FAU - Candido, L
AU  - Candido L
AUID- ORCID: 0000-0002-6635-5061
AD  - Instituto de Fisica, Universidade Federal de Goias - UFG, 74001-970, Goiania, GO, 
      Brazil. ladir@ufg.br.
LA  - eng
PT  - Journal Article
DEP - 20210625
PL  - Germany
TA  - J Mol Model
JT  - Journal of molecular modeling
JID - 9806569
SB  - IM
OTO - NOTNLM
OT  - Electron correlation
OT  - Lithium clusters
OT  - Quantum Monte Carlo
OT  - Structural transition
EDAT- 2021/06/26 06:00
MHDA- 2021/06/26 06:01
CRDT- 2021/06/25 07:01
PHST- 2021/04/01 00:00 [received]
PHST- 2021/05/31 00:00 [accepted]
PHST- 2021/06/25 07:01 [entrez]
PHST- 2021/06/26 06:00 [pubmed]
PHST- 2021/06/26 06:01 [medline]
AID - 10.1007/s00894-021-04810-4 [pii]
AID - 10.1007/s00894-021-04810-4 [doi]
PST - epublish
SO  - J Mol Model. 2021 Jun 25;27(7):207. doi: 10.1007/s00894-021-04810-4.