PMID- 31272165
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20190709
IS  - 1089-7690 (Electronic)
IS  - 0021-9606 (Linking)
VI  - 151
IP  - 1
DP  - 2019 Jul 7
TI  - Quantum Monte Carlo simulation for the many-body decomposition of the interaction 
      energy and electron correlation of small superalkali lithium clusters.
PG  - 014303
LID - 10.1063/1.5099479 [doi]
AB  - Using the fixed-node diffusion Monte Carlo (FN-DMC) method, we calculate the 
      total energy of small lithium clusters Li(n) (n = 2-6) to obtain the many-body 
      decomposition of the interaction energy of 2- up to 6-body interactions. The 
      obtained many-body decomposition of the interaction energy shows an alternating 
      series with even and odd terms of attractive and repulsive contributions, 
      respectively. The two-body attractive interactions guarantee the stability of the 
      Li(2), Li(3), and Li(4) clusters. For larger clusters Li(5) and Li(6), the 4-body 
      attractive interactions are required for their stabilization once the strength of 
      the 3-body repulsive interactions overwhelms that of the 2-body attractive ones. 
      With increasing the cluster size, the additive and nonadditive contributions to 
      the interaction energy increase linearly in magnitude but with different slopes 
      for the two-dimensional (2D) planar and three-dimensional (3D) cagelike clusters. 
      The significant increment in nonadditive effects from the 4-atom to the 5-atom 
      cluster has driven the structural transition from 2D to 3D. Combining the FN-DMC 
      calculations with the Hartree-Fock many-body decomposition of the interaction 
      energy, we extract the correlation effects, showing that an odd-even competition 
      pattern in the many-body repulsive and attractive interactions is crucial for the 
      stabilization of the clusters.
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 - 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: 0000000266355061
AD  - Instituto de Fisica, Universidade Federal de Goias - UFG, 74001-970, Goiania, GO, 
      Brazil.
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Chem Phys
JT  - The Journal of chemical physics
JID - 0375360
EDAT- 2019/07/06 06:00
MHDA- 2019/07/06 06:01
CRDT- 2019/07/06 06:00
PHST- 2019/07/06 06:00 [entrez]
PHST- 2019/07/06 06:00 [pubmed]
PHST- 2019/07/06 06:01 [medline]
AID - 10.1063/1.5099479 [doi]
PST - ppublish
SO  - J Chem Phys. 2019 Jul 7;151(1):014303. doi: 10.1063/1.5099479.