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Volumn 60, Issue 5, 1999, Pages 3200-3205

Energy landscape, two-level systems, and entropy barriers in lennard-jones clusters

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EID: 0000044661     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.60.3200     Document Type: Article
Times cited : (25)

References (33)
  • 15
    • 85037880047 scopus 로고    scopus 로고
    • F. Demichelis, thesis, Università di Trento, 1996.
    • F. Demichelis, thesis, Università di Trento, 1996.
  • 17
    • 0001872148 scopus 로고    scopus 로고
    • The dependence of the number of minima on boundary conditions and density has been addressed recently by F.H. Stillinger, Phys. Rev. E 59, 48 (1999).
    • (1999) Phys. Rev. E , vol.59 , pp. 48
    • Stillinger, F.H.1
  • 19
    • 4043157260 scopus 로고    scopus 로고
    • An alternative, but in many respects similar, procedure has been recently described by G.T. Barkema and N. Mousseau, Phys. Rev. Lett. 77, 4358 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 4358
    • Barkema, G.T.1    Mousseau, N.2
  • 21
    • 85037905146 scopus 로고    scopus 로고
    • L. Landau and E. Lifichitz, Mécanique Quantique (MIR, Moscow, 1967), Chap. 7
    • L. Landau and E. Lifichitz, Mécanique Quantique (MIR, Moscow, 1967), Chap. 7
  • 24
    • 85037908647 scopus 로고    scopus 로고
    • To determine the least-action path, the classical action integral was first evaluated along the straight line joining two minima and subsequently minimized by deforming the straight line to a series of 10–20 consecutive segments in the multidimensional configuration space.
    • To determine the least-action path, the classical action integral was first evaluated along the straight line joining two minima and subsequently minimized by deforming the straight line to a series of 10–20 consecutive segments in the multidimensional configuration space.
  • 25
    • 85037893494 scopus 로고    scopus 로고
    • Apart from the unlikely possibility that the curvatures are equal at the minima and at the saddle, but change in between.
    • Apart from the unlikely possibility that the curvatures are equal at the minima and at the saddle, but change in between.
  • 27
    • 85037882843 scopus 로고    scopus 로고
    • G. Daldoss, thesis, Università di Trento, 1997.
    • G. Daldoss, thesis, Università di Trento, 1997.
  • 28
    • 85037878467 scopus 로고    scopus 로고
    • For the application of method (i), the least-action path was determined by minimizing the action integral S following the procedure of Ref. 15, and by taking as initial path the one starting from the saddle and reaching the minima by a minimum eigenvalue search. The action integral was evaluated also along the straight line connecting the minima; for the TLS the straight-line integral turns out to be about a factor (Formula presented) larger than the least-action one.
    • For the application of method (i), the least-action path was determined by minimizing the action integral S following the procedure of Ref. 15, and by taking as initial path the one starting from the saddle and reaching the minima by a minimum eigenvalue search. The action integral was evaluated also along the straight line connecting the minima; for the TLS the straight-line integral turns out to be about a factor (Formula presented) larger than the least-action one.
  • 29
    • 85037873344 scopus 로고    scopus 로고
    • There exist also pairs of minima with very little or no asymmetry but characterized by huge action integrals leading to tunneling probabilities of the order of less than 1 event per day; these involve large displacements of surface atoms and have been discarded.
    • There exist also pairs of minima with very little or no asymmetry but characterized by huge action integrals leading to tunneling probabilities of the order of less than 1 event per day; these involve large displacements of surface atoms and have been discarded.


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