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2
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85037237658
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See, for example, references in Simulation of Liquids and Solids, edited by G. Ciccotti, D. Frenkel, and I. R. McDonald (North-Holland, Amsterdam, 1987)
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See, for example, references in Simulation of Liquids and Solids, edited by G. Ciccotti, D. Frenkel, and I. R. McDonald (North-Holland, Amsterdam, 1987).
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9
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85037239608
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As was shown recently (, e-print cond-mat/9709019) a complete description of the dynamics requires, besides the energetic aspects, a careful consideration of the entropic effects. In principle, entropic effects can be incorporated in ART. A calculation of vibrational thermodynamical properties is however computer intensive and at the moment cannot feasibly be integrated into the ART scheme
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As was shown recently (J. P. K. Doye and D. J. Wales, e-print cond-mat/9709019) a complete description of the dynamics requires, besides the energetic aspects, a careful consideration of the entropic effects. In principle, entropic effects can be incorporated in ART. A calculation of vibrational thermodynamical properties is however computer intensive and at the moment cannot feasibly be integrated into the ART scheme.
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Doye, J.P.K.1
Wales, D.J.2
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10
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85037195427
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The saddle points considered here are first order, i.e., only one eigenvalue of the Hessian matrix—the second-derivative of the configurational energy—is negative and all others positive. In other words, the saddle point is a configurational energy maximum along one direction, that of the trajectory, and a minimum in all remaining directions. This restriction stems from the observation that, except for very nongeneric networks, if in any direction perpendicular to the trajectory the force were nonzero or the eigenvalue of the Hessian negative, a trajectory with a lower activation energy would be found by moving in either direction
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The saddle points considered here are first order, i.e., only one eigenvalue of the Hessian matrix—the second-derivative of the configurational energy—is negative and all others positive. In other words, the saddle point is a configurational energy maximum along one direction, that of the trajectory, and a minimum in all remaining directions. This restriction stems from the observation that, except for very nongeneric networks, if in any direction perpendicular to the trajectory the force were nonzero or the eigenvalue of the Hessian negative, a trajectory with a lower activation energy would be found by moving in either direction.
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11
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0003474751
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Cambridge University Press, Cambridge
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W. H. Press, Numerical Recipes (Cambridge University Press, Cambridge, 1988).
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(1988)
Numerical Recipes
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Press, W.H.1
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12
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0002378538
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See, for example, R. S. Berry, H. L. Davis, and T. L. Beck, Chem. Phys. Lett. 147, 13 (1988); CHPLBC
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(1988)
Chem. Phys. Lett.
, vol.147
, pp. 13
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Berry, R.S.1
Davis, H.L.2
Beck, T.L.3
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17
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4243124919
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J. Simons, P. Jorgensen, H. Taylor, and J. Ozment, J. Phys. Chem. 87, 2745 (1983)
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(1983)
J. Phys. Chem.
, vol.87
, pp. 2745
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Simons, J.1
Jorgensen, P.2
Taylor, H.3
Ozment, J.4
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18
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0000328937
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M. I. Dykman, P. V. E. McClintock, V. N. Smelyanski, N. D. Stein, and N. G. Stocks, Phys. Rev. Lett. 68, 2718 (1992)
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(1992)
Phys. Rev. Lett.
, vol.68
, pp. 2718
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Dykman, M.I.1
McClintock, P.V.E.2
Smelyanski, V.N.3
Stein, N.D.4
Stocks, N.G.5
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19
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85037185637
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Besides the atomic coordinates, it is also possible to include additional ce:degrees of freedom in the vector on which ART is applied. For some very dense materials, e.g., metallic glasses, relaxation may be improved significantly by allowing the volume to vary also
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Besides the atomic coordinates, it is also possible to include additional ce:degrees of freedom in the vector on which ART is applied. For some very dense materials, e.g., metallic glasses, relaxation may be improved significantly by allowing the volume to vary also.
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24
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0039622863
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P. Vashishta, R. K. Kalia, J. P. Rino, and I. Ebbsjö, Phys. Rev. B 41, 12 197 (1990)
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(1990)
Phys. Rev. B
, vol.41
, Issue.12
, pp. 197
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Vashishta, P.1
Kalia, R.K.2
Rino, J.P.3
Ebbsjö, I.4
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25
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0000649510
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A. Nakano, L. Bi, R. K. Kalia, and P. Vashishta, Phys. Rev. B 49, 9441 (1994). PRBMDO
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(1994)
Phys. Rev. B
, vol.49
, pp. 9441
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Nakano, A.1
Bi, L.2
Kalia, R.K.3
Vashishta, P.4
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