The bonding and dynamic behavior of the one-dimensional intercalation compound 2 HgS ยดSnBr 2 and its solid-state precursors HgS and SnBr 2 have been analyzed by means of pseudopotential plane wave calculations. Molecular dynamics simulations for the cinnabar HgS structure show large fluctuations of
Acceleration schemes for ab initio molecular-dynamics simulations and electronic-structure calculations
โ Scribed by Tassone, F.; Mauri, F.; Car, R.
- Book ID
- 118010964
- Publisher
- The American Physical Society
- Year
- 1994
- Tongue
- English
- Weight
- 728 KB
- Volume
- 50
- Category
- Article
- ISSN
- 1098-0121
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