Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation

Parallelism of tight-binding molecular dynamics simulations is presented by means of the order-N electronic structure theory with the Wannier states, recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is tested for silicon nanocrystals of more than millions atoms with the transferable tight-binding Hamiltonian. The efficiency of parallelism is perfect, 98.8 %, and the method is the most suitable to parallel computation. The elapse time for a system of $2\times 10^6$ atoms is 3.0 minutes by a computer system of 64 processors of SGI Origin 3800. The calculated results are in good agreement with the results of the exact diagonalization, with an error of 2 % for the lattice constant and errors less than 10 % for elastic constants.Comment: 5 pages, 3 figure

Effect of trainee level on surgical time and postoperative complications of anterior cruciate ligament reconstruction

PURPOSE: The objective of this study was to investigate the association between trainee level and surgical time and postoperative complications of anterior cruciate ligament reconstruction (ACLR). METHODS: A retrospective chart review of patients who underwent ACLR at an academic orthopaedic ambulatory surgery center collected demographic and clinical information, including the number of trainees present and trainee level. Unadjusted and adjusted regression analyses assessed the association between trainee number and level with surgical time (time from skin incision to closure) and postoperative complications. RESULTS: Of 799 patients in this study operated on by one of five academic sports surgeons, 87% had at least one trainee involved. The average surgical time overall was 93 ± 21 minutes and by trainee level was 99.7 (junior resident), 88.5 (senior residents), 96.6 (fellows), and 95.6 (no trainees). Trainee level was significantly associated with surgical time (P = 0.0008), with increased surgical time in cases involving fellows (0.0011). Fifteen complications (1.9%) were observed within 90 days of surgery. No notable risk factors of postoperative complications were identified. CONCLUSION: Resident trainee level does not have a notable effect on surgical time or postoperative complications for ACLR at an ambulatory surgery center, although cases involving fellows had longer surgical times. Trainee level was not associated with risk of postoperative complications

Van der Waals loops and the melting transition in two dimensions

Evidence for the existence of van der Waals loops in pressure p versus volume v plots has for some time supported the belief that melting in two dimensions is a first order phase transition. We report rather accurate equilibrium p(v) curves for systems of hard disks obtained from long Monte Carlo simulations. These curves, obtained in the constant volume ensemble, using periodic boundary conditions, exhibit well defined van der Waals loops. We illustrate their existence for finite systems that are known to undergo a continuous transition in the thermodynamic limit. To this end, we obtain magnetization m versus applied field curves from Monte Carlo simulations of the 2D Ising model, in the constant m ensemble, at the critical point. Whether van der Waals loops for disk systems behave in the thermodynamic limit as they do for the 2D Ising model at the critical point cannot be ruled out. Thus, the often made claim that melting in 2D is a first order phase transition, based on the evidence that van der Waals loops exist, is not sound.Comment: 10 pages, 6 Postscript figures (submitted to Phys.Rev.E). For related work, see http://pipe.unizar.es/~jf

Measuring kinetic coefficients by molecular dynamics simulation of zone melting

Molecular dynamics simulations are performed to measure the kinetic coefficient at the solid-liquid interface in pure gold. Results are obtained for the (111), (100) and (110) orientations. Both Au(100) and Au(110) are in reasonable agreement with the law proposed for collision-limited growth. For Au(111), stacking fault domains form, as first reported by Burke, Broughton and Gilmer [J. Chem. Phys. {\bf 89}, 1030 (1988)]. The consequence on the kinetics of this interface is dramatic: the measured kinetic coefficient is three times smaller than that predicted by collision-limited growth. Finally, crystallization and melting are found to be always asymmetrical but here again the effect is much more pronounced for the (111) orientation.Comment: 8 pages, 9 figures (for fig. 8 : [email protected]). Accepted for publication in Phys. Rev.

An Empirical Charge Transfer Potential with Correct Dissociation Limits

The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has always embodied charge transfer processes. The mechanism of that behavior is examined here and recast for use as a new empirical potential energy surface for large-scale simulations. A two-state model is explored. The main features of the model are: (1) Explicit decomposition of the total system electron density is invoked; (2) The charge is defined through the density decomposition into constituent contributions; (3) The charge transfer behavior is controlled through the resonance energy matrix elements which cannot be ignored; and (4) A reference-state approach, similar in spirit to the EVB method, is used to define the resonance state energy contributions in terms of "knowable" quantities. With equal validity, the new potential energy can be expressed as a nonthermal ensemble average with a nonlinear but analytical charge dependence in the occupation number. Dissociation to neutral species for a gas-phase process is preserved. A variant of constrained search density functional theory is advocated as the preferred way to define an energy for a given charge.Comment: Submitted to J. Chem. Phys. 11/12/03. 14 pages, 8 figure

Analytical response time estimation in parallel relational database systems

Techniques for performance estimation in parallel database systems are well established for parameters such as throughput, bottlenecks and resource utilisation. However, response time estimation is a complex activity which is difficult to predict and has attracted research for a number of years. Simulation is one option for predicting response time but this is a costly process. Analytical modelling is a less expensive option but requires approximations and assumptions about the queueing networks built up in real parallel database machines which are often questionable and few of the papers on analytical approaches are backed by results from validation against real machines. This paper describes a new analytical approach for response time estimation that is based on a detailed study of different approaches and assumptions. The approach has been validated against two commercial parallel DBMSs running on actual parallel machines and is shown to produce acceptable accuracy

Adjusting the melting point of a model system via Gibbs-Duhem integration: application to a model of Aluminum

Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages (e.g., elastic constants (at T=0 K), static lattice energies and liquid structure). For such potentials, agreement with experiment for the non-mechanical properties, such as the melting point, is not guaranteed and such values can deviate significantly from experiment. We present a method for re-parameterizing any model interaction potential of a real material to adjust its melting temperature to a value that is closer to its experimental melting temperature. This is done without significantly affecting the mechanical properties for which the potential was modeled. This method is an application of Gibbs-Duhem integration [D. Kofke, Mol. Phys.78, 1331 (1993)]. As a test we apply the method to an embedded atom model of aluminum [J. Mei and J.W. Davenport, Phys. Rev. B 46, 21 (1992)] for which the melting temperature for the thermodynamic limit is 826.4 +/- 1.3K - somewhat below the experimental value of 933K. After re-parameterization, the melting temperature of the modified potential is found to be 931.5K +/- 1.5K.Comment: 9 pages, 5 figures, 4 table

Anharmonic Decay of Vibrational States in Amorphous Silicon

Anharmonic decay rates are calculated for a realistic atomic model of amorphous silicon. The results show that the vibrational states decay on picosecond timescales and follow the two-mode density of states, similar to crystalline silicon, but somewhat faster. Surprisingly little change occurs for localized states. These results disagree with a recent experiment.Comment: 10 pages, 4 Postscript figure

Molecular dynamics study of melting of a bcc metal-vanadium II : thermodynamic melting

We present molecular dynamics simulations of the thermodynamic melting transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We studied the structural, transport and energetic properties of slabs made of 27 atomic layers with a free surface. We investigated premelting phenomena at the low-index surfaces of vanadium; V(111), V(001), and V(011), finding that as the temperature increases, the V(111) surface disorders first, then the V(100) surface, while the V(110) surface remains stable up to the melting temperature. Also, as the temperature increases, the disorder spreads from the surface layer into the bulk, establishing a thin quasiliquid film in the surface region. We conclude that the hierarchy of premelting phenomena is inversely proportional to the surface atomic density, being most pronounced for the V(111) surface which has the lowest surface density