Molecular dynamics canonical transformation

See, for example, the following and references contained therein E. L. Sibert 111, W. P. Reinhardt, and J. T. Hynes, /. Chem. Phys., 81, 1115 (1984). Intramolecular Vibrational Relaxation and Spectra of CH and CD Overtones in Benzene and Perdeuterobenzene. S. P. Neshyba and N. De Leon,. Chem. Phys., 86, 6295 (1987). Qassical Resonances, Fermi Resonances, and Canonical Transformations for Three Nonlinearly Coupled Oscillators. S. P. Neshyba and N. De Leon,. Chem. Phys., 91, 7772 (1989). Projection Operator Formalism for the Characterization of Molecular Eigenstates Application to a 3 4 R nant System. G. S. Ezra, ]. Chem. Phys., 104, 26 (1996). Periodic Orbit Analysis of Molecular Vibrational Spectra Spectral Patterns and Dynamical Bifurcations in Fermi Resonant Systems. Also see Ref. 6. 

The idea of NF theory is to introduce a new set of coordinates by a coordinate transformation i--> (, ), with which the number of coupling terms is as small as possible. The scheme is based on the canonical perturbation theory proposed by Deprit. " It has been recently introduced in the field of molecular dynamics in the context of transition state theory and also reaction dynamics. 

The idea of distributed dipole moments has also been transferred to the dynamic domain and we shall discuss recent work from our laboratory in this section in more detail. With the help of maximally localized Wannier functions local dipoles and charges on atoms can be derived. The Wannier functions are obtained by Boys localization scheme [217]. Thus, Wannier orbitals [218] are the condensed phase analogs of localized molecular orbitals known from quantum chemistry. Access to the electronic structure during a CPMD simulation allows the calculation of electronic properties. Through an appropriate unitary transformation U of the canonical Kohn-Sham orbitals maximally localized Wannier functions (MLWFs)... 

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