dorsal/arxiv
View SchemaThermodynamics and equilibrium structure of Ne_38 cluster: Quantum Mechanics versus Classical
| Authors | Cristian Predescu, Pavel A. Frantsuzov, Vladimir A. Mandelshtam |
|---|---|
| Categories | |
| ArXiv ID | physics/0508057 |
| URL | https://arxiv.org/abs/physics/0508057 |
| DOI | 10.1063/1.1860331 |
| Journal | J. Chem. Phys. 122, 154305 (2005) |
Abstract
The equilibrium properties of classical LJ_38 versus quantum Ne_38 Lennard-Jones clusters are investigated. The quantum simulations use both the Path-Integral Monte-Carlo (PIMC) and the recently developed Variational-Gaussian-Wavepacket Monte-Carlo (VGW-MC) methods. The PIMC and the classical MC simulations are implemented in the parallel tempering framework. The VGW method is used to locate and characterize the low energy states of Ne_38, which are then further refined by PIMC calculations. Unlike the classical case, the ground state of Ne_38 is a liquid-like structure. Among the several liquid-like states with energies below the two symmetric states (O_h and C_5v), the lowest two exhibit strong delocalization over basins associated with at least two classical local minima. Because the symmetric structures do not play an essential role in the thermodynamics of Ne_38, the quantum heat capacity is a featureless curve indicative of the absence of any structural transformations. Good agreement between the two methods, VGW and PIMC, is obtained.
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"abstract": "The equilibrium properties of classical LJ_38 versus quantum Ne_38\nLennard-Jones clusters are investigated. The quantum simulations use both the\nPath-Integral Monte-Carlo (PIMC) and the recently developed\nVariational-Gaussian-Wavepacket Monte-Carlo (VGW-MC) methods. The PIMC and the\nclassical MC simulations are implemented in the parallel tempering framework.\nThe VGW method is used to locate and characterize the low energy states of\nNe_38, which are then further refined by PIMC calculations. Unlike the\nclassical case, the ground state of Ne_38 is a liquid-like structure. Among the\nseveral liquid-like states with energies below the two symmetric states (O_h\nand C_5v), the lowest two exhibit strong delocalization over basins associated\nwith at least two classical local minima. Because the symmetric structures do\nnot play an essential role in the thermodynamics of Ne_38, the quantum heat\ncapacity is a featureless curve indicative of the absence of any structural\ntransformations. Good agreement between the two methods, VGW and PIMC, is\nobtained.",
"arxiv_id": "physics/0508057",
"authors": [
"Cristian Predescu",
"Pavel A. Frantsuzov",
"Vladimir A. Mandelshtam"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.1860331",
"journal_ref": "J. Chem. Phys. 122, 154305 (2005)",
"title": "Thermodynamics and equilibrium structure of Ne_38 cluster: Quantum Mechanics versus Classical",
"url": "https://arxiv.org/abs/physics/0508057"
},
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