By Marx D., Hutter J.

ISBN-10: 0521898633

ISBN-13: 9780521898638

ISBN-10: 1107663539

ISBN-13: 9781107663534

Ab initio molecular dynamics revolutionized the sphere of real looking laptop simulation of complicated molecular structures and tactics, together with chemical reactions, by way of unifying molecular dynamics and digital constitution idea. This booklet offers the 1st coherent presentation of this quickly becoming box, protecting an enormous variety of equipment and their purposes, from uncomplicated concept to complex tools. This attention-grabbing textual content for graduate scholars and researchers comprises systematic derivations of varied ab initio molecular dynamics ideas to let readers to appreciate and determine the benefits and disadvantages of popular equipment. It additionally discusses the designated good points of the commonly used Car-Parrinello process, correcting a variety of misconceptions presently present in learn literature. The ebook includes pseudo-code and application structure for general airplane wave digital constitution codes, permitting novices to the sector to appreciate accepted software programs and permitting builders to enhance and upload new good points of their code

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At the end, an intricate global optimization has been performed! If the nuclei are allowed to move according to Eq. 4. This special perspective is stressed in more detail in the review Ref. [485] and an implementation of such techniques within the CADPAC quantum chemistry code is described in Ref. [1620]. This particular operation mode of Car–Parrinello molecular dynamics is related to the above-sketched combined optimization technique where the goal is to optimize simultaneously both the structure of the nuclear skeleton and the electronic structure.

80) The resulting Car–Parrinello equations of motion, cf. Eqs. 82) j appear to be very similar to those obtained earlier for Born–Oppenheimer molecular dynamics, cf. Eqs. 84) 0 = −HeHF φi + j as well as to those derived for Ehrenfest molecular dynamics, cf. Eqs. 45), ¨ I (t) = −∇I Ψ0 HeHF Ψ0 MI R i ∂Ψ0 = HeHF Ψ0 . 4 Car–Parrinello molecular dynamics 41 Very loosely speaking, it could be said that the Car–Parrinello equations of motion are a “mixture” of Born–Oppenheimer and Ehrenfest molecular dynamics: they include the orthonormality constraint explictly (like in Born–Oppenheimer dynamics) but they also propagate the wave function dynamically and thus do not require explicit minimization of the total energy (like in Ehrenfest dynamics).

Although the TDSCF approach underlying Ehrenfest molecular dynamics is clearly a mean-field theory concerning the dynamical evolution, transitions between electronic states are included in this scheme at variance with the Born–Oppenheimer molecular dynamics technique. This can be made transparent by expanding the electronic wave function Ψ in Eq. 23) (as opposed to the total wave function Φ according to Eq. 5)) in a basis of 2 The opening statement of P. 33) l=0 with complex time-dependent coefficients {cl (t)}.

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


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