Titlebook: Bridging the Time Scales; Molecular Simulation Peter Nielaba,Michel Mareschal,Giovanni Ciccotti Book 2002 Springer-Verlag Berlin Heidelberg

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Herausforderungen an das Managementle simulations. As an example of upward coupling, we examine how the simple problem of the dynamics of tracers can be studied within the LBE framework. We describe how, by utilizing the kinetic view of the model, very efficient techniques can be developed to study this problem. For the specific exam

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Die Macht und Kraft der Gedankened description of chemical reactivity. We address the problem of times scales focusing on the determination of the reaction path and mechanism of chemical reactions using advanced sampling techniques. Further in the discussion about the calculation of thermochemical constants both, time and length s

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Success Factors for MBA Programson of matter based on a mixture of quantum and classical dynamics. Many physically interesting systems may be partitioned into subsystems where certain degrees of freedom must necessarily be treated quantum mechanically, while others behave classically to a high degree of accuracy. Examples of syste

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Success Factors for MBA Programsl methods for computing total electronic energies. We will review methods we have developed to perform QMC for the electrons coupled to another MC simulation for the ions. In this method, one estimates the Born-Oppenheimer energy .(.) where . represents the ionic degrees of freedom. That estimate of

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Bridging the Time Scale Gap with Transition Path Sampling Here we briefly review the basic principles of transition path sampling, illustrate its application using autoionization in liquid water, and emphasize the capabilities and limitations of the methodology.