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Download e-book for iPad: Ab Initio Molecular Dynamics: Basic Theory and Advanced by Marx D., Hutter J.

By Marx D., Hutter J.

ISBN-10: 0521898633

ISBN-13: 9780521898638

ISBN-10: 1107663539

ISBN-13: 9781107663534

Ab initio molecular dynamics revolutionized the sector of real looking computing device simulation of advanced molecular platforms and techniques, together with chemical reactions, via unifying molecular dynamics and digital constitution idea. This ebook presents the 1st coherent presentation of this swiftly turning out to be box, protecting an enormous diversity of tools and their purposes, from easy thought to complicated tools. This attention-grabbing textual content for graduate scholars and researchers comprises systematic derivations of assorted ab initio molecular dynamics innovations to permit readers to appreciate and examine the benefits and downsides of familiar equipment. It additionally discusses the specific positive factors of the commonly used Car-Parrinello technique, correcting a variety of misconceptions at present present in examine literature. The publication includes pseudo-code and software structure for normal aircraft wave digital constitution codes, permitting beginners to the sphere to appreciate normal software programs and allowing builders to enhance and upload new positive aspects of their code

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Extra info for Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods

Example text

This is nothing else than the ground state Born–Oppenheimer potential energy surface that is obtained by solving the time-independent electronic Schr¨odinger equation Eq. 34) for k = 0 at each nuclear configuration {RI } generated during molecular dynamics. This leads to the identification VeE ≡ E0 = V0BO and thus to Eq. e. in this limit the Ehrenfest potential is identical to the ground state Born–Oppenheimer (or “clamped nuclei”) potential. As a consequence of this observation, it is conceivable to fully decouple the task of generating the classical nuclear dynamics from the task of computing the quantum potential energy surface.

Using the CPMD program package [696], the calculations from Ref. [1118] were repeated, using an equivalent parameter setting but improved sampling, in order to generate the figures used in this section to illustrate the concepts. e. 65) i representing the orbitals is compared to the highest-frequency phonon mode ωnmax of the nuclear subsystem in Fig. 1. From this figure it is evident that, for the chosen parameters, the nuclear and electronic subsystems are dynamically separated: their power spectra do not overlap.

3(a). The latter correspond to the “large-amplitude” oscillations of Te visible in Fig. 2 due to the drag of the nuclei exerted on the quasi-adiabatically following electrons. Superimposed on the gross variation in (b) are again high-frequency bound oscillatory small-amplitude fluctuations like those discussed already for Te . e. those visible in Fig. 3(a)) to “averaged forces” that are very close to the exact ground state Born–Oppenheimer forces. This feature is an important ingredient in the derivation of adiabatic dynamics [956, 1118].

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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods by Marx D., Hutter J.


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