Can the ring polymer molecular dynamics method be interpreted as real time quantum dynamics?
نویسندگان
چکیده
منابع مشابه
Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics.
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the "Classical Wigner" approximation. Here, we show that the further approximation of this "Matsubara dynamics" gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dyn...
متن کاملRelation of centroid molecular dynamics (CMD) and ring-polymer molecular dynamics (RPMD) to exact quantum dynamics
We recently obtained a quantum-Boltzmann-conserving classical dynamics by making a single change to the derivation of the ‘Classical Wigner’ approximation. Here, we show that the further approximation of this ‘Matsubara dynamics’ gives rise to two popular heuristic methods for treating quantum Boltzmann time-correlation functions: centroid molecular dynamics (CMD) and ring-polymer molecular dyn...
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We have used the ring polymer molecular-dynamics method to study the translational and orientational motions in an extended simple point charge model of liquid water under ambient conditions. We find, in agreement with previous studies, that quantum-mechanical effects increase the self-diffusion coefficient D and decrease the relaxation times around the principal axes of the water molecule by a...
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Following our previous study of prototypical insertion reactions of energetically asymmetric type with the RPMD (Ring-Polymer Molecular Dynamics) method [Y. Li, Y. Suleimanov, and H. Guo, J. Phys. Chem. Lett. 5, 700(2014)], we extend it to two other prototypical insertion reactions with much less exothermicity (near thermoneutral), namely, X + H2 HX + H where X = C(1D), S(1D), in order to ass...
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Time-reversible ab initio molecular dynamics based on a lossless multi-channel decomposition for the integration of the electronic degrees of freedom [Phys. Rev. Lett. 97, 123001 (2006)] is explored. We 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 cycle per ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2014
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4870717