Computational Methods for Ab Initio Molecular 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...
متن کاملAb initio molecular dynamics.
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...
متن کاملParallel Ab-initio Molecular Dynamics
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...
متن کاملNotes : Ab Initio Molecular Dynamics Simulation Methods in Chemistry
I Solutions to Problems Problem 1: In order to visualize the output of this program, cut the source code attached below, save it in a file named Problem1.f, compile it by typing f77 Problem1.f -o Problem1 run it by typing ./Problem1 Visualize the output as follows: type gnuplot then type plot ‘‘arch.0000’’ That will show the representation of the Gaussian state, introduced in Eq. (6) in terms o...
متن کاملTime-reversible ab initio molecular dynamics.
Time-reversible ab initio molecular dynamics based on a lossless multichannel decomposition for the integration of the electronic degrees of freedom [Phys. Rev. Lett. 97, 123001 (2006)] is explored. The authors present a lossless time-reversible density matrix molecular dynamics scheme. This approach often allows for stable Hartree-Fock simulations using only one single self-consistent field cy...
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ژورنال
عنوان ژورنال: Advances in Chemistry
سال: 2018
ISSN: 2356-6612,2314-7571
DOI: 10.1155/2018/9839641