Phase changes in 38-atom Lennard-Jones clusters. I. A parallel tempering study in the canonical ensemble von Neirotti, J. P., Calvo, F., Freeman, David L., Doll, J. D.

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Phase changes in 38-atom Lennard-Jones clusters. II. A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical ensembles von Calvo, F., Neirotti, J. P., Freeman, David L., Doll, J. D.

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Heat capacity estimators for random series path-integral methods by finite-difference schemes von Predescu, Cristian, Sabo, Dubravko, Doll, J. D., Freeman, David L.

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Phase changes in selected Lennard-Jones X13-nYn clusters von Sabo, Dubravko, Predescu, Cristian, Doll, J D, Freeman, David L

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Energy estimators for random series path-integral methods von Predescu, Cristian, Sabo, Dubravko, Doll, J. D., Freeman, David L.

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Pressure dependent study of the solid-solid phase change in 38-atom Lennard-Jones cluster von Sabo, Dubravko, Freeman, David L, Doll, J D

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Taming the rugged landscape: production, reordering, and stabilization of selected cluster inherent structures in the X13-nYn system von Sabo, Dubravko, Doll, J D, Freeman, David L

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Combining smart darting with parallel tempering using Eckart space: application to Lennard-Jones clusters von Nigra, Pablo, Freeman, David L, Doll, J D

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Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride von Diaconu, Cristian V, Cho, Art E, Doll, J D, Freeman, David L

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A heat capacity estimator for Fourier path integral simulations von Neirotti, J. P., Freeman, David L., Doll, J. D.

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On the encapsulation of nickel clusters by molecular nitrogen von Nigra, Pablo, Freeman, David L, Sabo, Dubravko, Doll, J D

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Reducing quasi-ergodic behavior in Monte carlo simulations by J-walking : applications to atomic clusters von FRANTZ, D. D, FREEMAN, D. L, DOLL, J. D

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Taming the rugged landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures von Sabo, Dubravko, Doll, J. D., Freeman, David L.

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Asymptotic convergence rates of Fourier path integral methods von Eleftheriou, Maria, Doll, J. D., Curotto, E., Freeman, David L.

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COMPUTATIONAL STUDIES OF CLUSTERS:Methods and Results von Freeman, David L., Doll, J. D.

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Wavelet formulation of path integral Monte Carlo von Cho, Art E., Doll, J. D., Freeman, David L.

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Energetics of hydrogen chemisorbed on Cu(110): A first principles calculations study von Bae, ChinSung, Freeman, David L., Doll, J. D., Kresse, G., Hafner, J.

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Comment on “A comparison of the efficiency of Fourier- and discrete time-path integral Monte Carlo” [J. Chem. Phys. 109 , 2123 (1998)] von Doll, J. D., Freeman, David L.

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Stationary tempering and the complex quadrature problem von Sabo, Dubravko, Doll, J. D., Freeman, David L.

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Dynamic path integral methods: A maximum entropy approach based on the combined use of real and imaginary time quantum Monte Carlo data von Kim, Dongsup, Doll, J. D., Freeman, David L.

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