Study of the Feynman-Hibbs effective potential against the path-integral formalism for Monte Carlo simulations of quantum many-body Lennard-Jones systems

Sesé, Luis M.

doi:10.1080/00268979400100891

Cited by 76 publications

(56 citation statements)

References 27 publications

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“…This result is, however, not surprising because it has been shown [25] that, in the framework of Feynman-Hibbs theory, the effective potential calculated to all orders in @ significantly overestimates quantum effects. Thus, a further improvement of the present MD simulations would imply the use of full quantum dynamics methods, which is not feasible for systems of this size.…”

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confidence: 43%

Structures, Energetics, and Dynamics of Helium Adsorbed on Isolated Fullerene Ions

et al. 2012

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Helium adsorbed on C 60 þ and C 70 þ exhibits phenomena akin to helium on graphite. Mass spectra suggest that commensurate layers form when all carbon hexagons and pentagons are occupied by one He each, but that the solvation shell does not close until 60 He atoms are adsorbed on C 60 þ , or 62 on C 70 þ . Molecular dynamics simulations of C 60 He n þ at 4 K show that the commensurate phase is solid. Helium added to C 60 He 32 þ will displace some atoms from pentagonal sites, leading to coexistence of a registered layer of immobile atoms interlaced with a nonregistered layer of mobile atoms.

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confidence: 43%

Structures, Energetics, and Dynamics of Helium Adsorbed on Isolated Fullerene Ions

et al. 2012

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“…It is worth noting that this model correctly takes into account the shift of T with the number of rare gas atoms (density), as found for other systems [23,25].…”

Section: Applicability Of the Fh2 And Fh4 Effective Potentialsmentioning

confidence: 99%

“…Eq.6 is based on a variational treatment of the path-integral and involves the neglect of exchange effects [23]. Closed expressions of the FH potential are obtained upon a Taylor expansion of V AB (r + u) around the vector r in powers of the Cartesian components of u and solving the corresponding integrals of Eq.6.…”

Section: B Feynman-hibbs Effective Potentialsmentioning

confidence: 99%

“…The FH effective potentials for an A-B interacting system are obtained from the following gaussian average of the V AB potential [13,23] …”

Section: B Feynman-hibbs Effective Potentialsmentioning

confidence: 99%

“…This formulation has been applied to the study of both homogeneous [14][15][16][17] and heterogeneous systems as, for instance, the sieving of H 2 and D 2 in microporous materials [5,[18][19][20][21][22]. In the case of homogeneous media, the validity of this method has been investigated in detail by Sesé [23,24] from comparisons with "exact" PIMC calculations of Lennard-Jones systems (He, Ne, Ar, D 2 , CH 4 ).…”

Section: Introductionmentioning

confidence: 99%

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Examination of the Feynman–Hibbs Approach in the Study of Ne_N-Coronene Clusters at Low Temperatures

et al. 2016

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Feynman-Hibbs (FH) effective potentials constitute an appealing approach for investigations of many-body systems at thermal equilibrium since they allow us to easily include quantum corrections within standard classical simulations. In this work we apply the FH formulation to the study of potentials are able to correct the purely classical calculations in a consistent way. However, the FH approach fails at lower temperatures, especially the quartic correction. It is thus crucial to assess the range of applicability of this formulation and, in particular, to apply the FH4 potentials with great caution. A simple model of N isotropic harmonic oscillators allows us to propose a means of estimating the cut-off temperature for the validity of the method, which is found to increase with the number of atoms adsorbed on the coronene molecule.

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Path Integrals and Effective Potentials in the Study of Monatomic Fluids at Equilibrium

Sesé

2016

Advances in Chemical Physics

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Study of the Feynman-Hibbs effective potential against the path-integral formalism for Monte Carlo simulations of quantum many-body Lennard-Jones systems

Cited by 76 publications

References 27 publications

Structures, Energetics, and Dynamics of Helium Adsorbed on Isolated Fullerene Ions

Structures, Energetics, and Dynamics of Helium Adsorbed on Isolated Fullerene Ions

Examination of the Feynman–Hibbs Approach in the Study of Ne_N-Coronene Clusters at Low Temperatures

Path Integrals and Effective Potentials in the Study of Monatomic Fluids at Equilibrium

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Study of the Feynman-Hibbs effective potential against the path-integral formalism for Monte Carlo simulations of quantum many-body Lennard-Jones systems

Cited by 76 publications

References 27 publications

Structures, Energetics, and Dynamics of Helium Adsorbed on Isolated Fullerene Ions

Structures, Energetics, and Dynamics of Helium Adsorbed on Isolated Fullerene Ions

Examination of the Feynman–Hibbs Approach in the Study of NeN-Coronene Clusters at Low Temperatures

Path Integrals and Effective Potentials in the Study of Monatomic Fluids at Equilibrium

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Examination of the Feynman–Hibbs Approach in the Study of Ne_N-Coronene Clusters at Low Temperatures