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Car-Parrinello molecular dynamics calculations have been carried out for phosphorus-selenium mixtures of compositions corresponding to overall stoichiometrics PSe and P2Se. Comparison of the calculated structure factors with those obtained in neutron scattering experiements suggests that the real materials are characterized by the presence of substantial numbers of well defined molecular units.  相似文献   
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In the present work we introduce a simple, Nosé—Hoover style isothermal—isobaric molecular dynamics method for systems with holonomic molecular constraints and the molecular representation of the virial. We prove, using the non-Hamiltonian dynamics approach, recently developed by Tuckerman et al. [1999, Europhys. Lett., 45, 149], that the phase space distribution, generated by our equations, samples the desired ensemble under all circumstances. We also write down the explicit reversible integrator for our equations. This integrator has been implemented in the last version of the DLProtein program.  相似文献   
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