A Review on Ab Initio Approaches for Multielectron Dynamics
نویسندگان
چکیده
منابع مشابه
Ab-Initio Molecular Dynamics
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...
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In this chapter, an introduction to ab initio molecular dynamics (AIMD) has been given. Many of the basic concepts, like the Hellman-Feynman forces, the difference between the Car-Parrinello molecular dynamics and AIMD, have been explained. Also a very versatile AIMD code, the CP2K, has been introduced. On the application, the emphasis was on the aqueous systems and chemical reactions. The bioc...
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The Car-Parrinello ab-initio molecular dynamics method is heavily used in studies of the properties of materials, molecules etc. Our Car-Parrinello code, which is being continuously developed at CAMP, runs on several computer architectures. A parallel version of the program has been developed at CAMP based on message passing, currently using the PVM library. The parallel algorithm is based upon...
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A new simple algorithm to extrapolate the electronic charge density in ab initio molecular dynamics runs is proposed. The self-consistent charge density is decomposed in two parts, the first part is the sum of the atomic charge densities, and the second is its difference with the latter. The charge at time t + dt is constructed using the sum of the atomic charges and a second order extrapolatio...
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ژورنال
عنوان ژورنال: IEEE Journal of Selected Topics in Quantum Electronics
سال: 2015
ISSN: 1077-260X,1558-4542
DOI: 10.1109/jstqe.2015.2438827