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

Calvo, F.; Neirotti, Juan Pablo; Freeman, David L.; Doll, J. D.

doi:10.1063/1.481672

Cited by 191 publications

(165 citation statements)

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“…(A degenerate rearrangement is one that links permutational isomers of the same structure [5,101].) The PES's of LJ 38 and LJ 75 have been analysed in a number of previous studies [102,103,104,105], and are known to exhibit a double-funnel morphology: for both clusters the two lowest-energy minima are structurally distinct and well separated in configuration space. This makes them useful benchmarks for the above connection algorithm.…”

Section: F a Revised Connection Algorithmmentioning

confidence: 99%

A doubly nudged elastic band method for finding transition states

Trygubenko¹,

Wales²

2004

The Journal of Chemical Physics

381

237

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A modification of the nudged elastic band (NEB) method is presented that enables stable optimisations to be run using both the limited-memory quasi-Newton (L-BFGS) and slow-response quenched velocity Verlet (SQVV) minimisers. The performance of this new 'doubly nudged' DNEB method is analysed in conjunction with both minimisers and compared with previous NEB formulations. We find that the fastest DNEB approach (DNEB/L-BFGS) can be quicker by up to two orders of magnitude. Applications to permutational rearrangements of the seven-atom Lennard-Jones cluster (LJ 7 ) and highly cooperative rearrangements of LJ 38 and LJ 75 are presented. We also outline an updated algorithm for constructing complicated multi-step pathways using successive DNEB runs. *

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Section: F a Revised Connection Algorithmmentioning

confidence: 99%

A doubly nudged elastic band method for finding transition states

Trygubenko¹,

Wales²

2004

The Journal of Chemical Physics

381

237

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“…10,11,[17][18][19] Depending on the structure of the global minimum, a LJ cluster may undergo one or more structural transformations according to the following general rules. Below size 31, the ground-state geometry is based on the polyicosahedral or antiMackay motif.…”

Section: Introductionmentioning

confidence: 99%

Structural Transitions and Melting in LJ₇₄_-₇₈ Lennard-Jones Clusters from Adaptive Exchange Monte Carlo Simulations

2005

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Phase changes in Lennard-Jones (LJ) clusters containing between 74 and 78 atoms are investigated by means of exchange Monte Carlo simulations in the canonical ensemble. The replica temperatures are self-adapted to facilitate the convergence. Although the 74-and 78-atom clusters have icosahedral global minima, the clusters with 75-77 atoms have decahedral ground-state structures and they undergo a structural transition to icosahedral minima before melting. The structural transitions are characterized by quenching and by looking at the Q 4 and Q 6 orientational bond order parameters. The transition temperatures are estimated to be 0.114, 0.065, and 0.074 reduced units for LJ 75 , LJ 76 , and LJ 77 , respectively. These values, their ordering and the associated latent heats are compared with other estimates based on the harmonic superposition approach.

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“…is computed with parallel tempering [119][120][121][122] for various values of ␣. With the form of T given in Eq.…”

Section: ͑15͒mentioning

confidence: 99%

The thermodynamic and ground state properties of the TIP4P water octamer

Asare

Musah

Curotto

et al. 2009

The Journal of Chemical Physics

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Several stochastic simulations of the TIP4P ͓W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 ͑1983͔͒ water octamer are performed. Use is made of the stereographic projection path integral and the Green's function stereographic projection diffusion Monte Carlo techniques, recently developed in one of our groups. The importance sampling for the diffusion Monte Carlo algorithm is obtained by optimizing a simple wave function using variational Monte Carlo enhanced with parallel tempering to overcome quasiergodicity problems. The quantum heat capacity of the TIP4P octamer contains a pronounced melting peak at 160 K, about 50 K lower than the classical melting peak. The zero point energy of the TIP4P water octamer is 0.0348Ϯ 0.0002 hartree. By characterizing several large samples of configurations visited by both guided and unguided diffusion walks, we determine that both the TIP4P and the SPC ͓H. J. C. Berendsen, J. P. Postma, W. F. von Gunsteren, and J. Hermans, ͑Intermolecular Forces, Reidel, 1981͒. p. 331͔ octamer have a ground state wave functions predominantly contained within the D 2d basin of attraction. This result contrasts with the structure of the global minimum for the TIP4P potential, which is an S 4 cube. Comparisons of the thermodynamic and ground-state properties are made with the SPC octamer as well.

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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

Cited by 191 publications

References 45 publications

A doubly nudged elastic band method for finding transition states

A doubly nudged elastic band method for finding transition states

Structural Transitions and Melting in LJ₇₄_-₇₈ Lennard-Jones Clusters from Adaptive Exchange Monte Carlo Simulations

The thermodynamic and ground state properties of the TIP4P water octamer

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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

Cited by 191 publications

References 45 publications

A doubly nudged elastic band method for finding transition states

A doubly nudged elastic band method for finding transition states

Structural Transitions and Melting in LJ74-78 Lennard-Jones Clusters from Adaptive Exchange Monte Carlo Simulations

The thermodynamic and ground state properties of the TIP4P water octamer

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Structural Transitions and Melting in LJ₇₄_-₇₈ Lennard-Jones Clusters from Adaptive Exchange Monte Carlo Simulations