Ab initio Monte Carlo: application to Li{sub 8}.
An ab initio-based Monte Carlo scheme is developed and implemented to investigate structural and thermal properties of lithium clusters. The scheme combines a hybrid Hartree-Fock/density functional electronic structure treatment with a Monte Carlo sampling of the nuclear configuration space. Structural forms (isomers) of the Li{sub 8} cluster are obtained and its thermal properties are analyzed. The analysis is carried out in terms of probability distributions of the cluster potential (configurational) energy, average potential energy and configurational heat capacity, all considered as a function of the cluster temperature. An estimate of the temperature characterizing the onset of isomer 'coexistence' in Li{sub 8} is given.
- Research Organization:
- Argonne National Laboratory (ANL)
- Sponsoring Organization:
- ER
- DOE Contract Number:
- AC02-06CH11357
- OSTI ID:
- 938189
- Report Number(s):
- ANL/CHM/JA-28061
- Journal Information:
- Chem. Phys. Lett., Journal Name: Chem. Phys. Lett. Journal Issue: 1998 Vol. 288; ISSN CHPLBC; ISSN 0009-2614
- Country of Publication:
- United States
- Language:
- ENGLISH
Similar Records
An ab initio Monte Carlo study of structural and thermal properties of Li{sub 8}
[ital Ab] [ital initio] Hartree--Fock self-consistent-field molecular dynamics study of structure and dynamics of Li[sub 8]