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ELECTRONIC SCHRODINGER EQUATION (A1) The properties of molecules and of intermolecular interactions may be understood by analysis of the solutions of the electronic Schrodinger equation (SE) which yield two important pieces of information: a set of complicated functions, each of which describes a di erent distribution of all of the electrons (the many-electron wave function), and the discrete energy of the electrons with that distribution The lowest energy and its associated wave function correspond to the ground state of the molecule Higher energies are those of electronically excited states The spacing of the available energies for most molecules is such that normal thermal energy is insu cient to create a signi cant population of molecules in higher (excited) states than the lowest (the ground state).

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In both the cases, the output power is not the maximum that could be delivered by the active device because either voltage or current swing is not maximum. The maximum output power is obtained by using a load line that maximises both the voltage and current: RL,opt = Pout,max Vmax Imax 1 Vds Id 1 = = (Imax RL,opt ) Imax 2 2 2 8 1 1 Vmax = Vmax = Imax Vmax 8 RL,opt 8 (4.31)

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A molecule which nds itself in a higher energy state than the most stable will quickly lose energy by radiative emission or collisional transfer and revert to its ground state The wave function is a rather esoteric mathematical construct with no associated physically observable object (unlike the energy) At any point in space it may be positive or negative, real or complex However, its value squared is directly related to the probability of nding electrons and nuclei at that point and so from the wave function can be derived the distributions of the electrons (the electron density) We are usually interested in the wave function (or equivalently, the electron distribution) associated with the ground state of the molecule because that is the state in which most molecules exist, and this is su cient to understand the structure of each molecule, most of the interactions between them, and most chemical reactions.

We have painted a broad-brush sketch of our approach for supporting adaptivity in parallel programming We showed that a relatively simple idea, that of over-decomposing a computation and allowing the runtime system to assign work and data units to processors, empowers the runtime system to adapt to a variety of exigencies This idea of migratable objects has been implemented in Charm++, which sports indexed collections of migratable (C++) objects, interacting with each other via asynchronous method invocations and being scheduled in a message-driven manner It has also been implemented in adaptive MPI, which provides the familiar MPI model, but implements MPI processes as migratable user-level threads Newer programming models are being built atop these abstractions Once the RTS has been given a collection of such migratable entities, it can use introspection to adapt, to the application behavior as well as to the environment presented by the parallel machine.

It can migrate them across processors for load balancing, migrate them to disk for automatic checkpointing or out-of-core execution, and double buffer them for exploiting scratchpad memories on Cell-like processors or prefetching into caches It can shrink or expand the sets of processors used and tolerate faults without requiring all processors to run back to their checkpoints It can automatically overlap communication and computation, adapting to communication latencies and response delays Of course, migratable objects only create a potential for the RTS to achieve this Much research is needed on developing highly adaptive runtime techniques and strategies Although we have demonstrated many such techniques, most of them may be considered low hanging fruit once we followed the basic idea of migratable objects.

We think the Charm++ RTS represents a framework for experimenting with ever more advanced adaptation strategies, and we invite researchers to contribute such strategies, leveraging the framework and application base represented by Charm++/ AMPI..

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