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Reply to "Comment on 'The conservation of quantum zero-point energies in classical trajectory simulations' " [J. Chem. Phys. 102, 1705 (1995)]
The use of quasiclassical simulations arises from practical considerations: It is not possible to do quantum simulations for most systems. By necessity, only quantum dynamics can reproduce all quantum properties. The use of restricted energy flows by using pseudoholonomic constraints to conserve ‘‘quantum’’ zero-point energy [J. Chem. Phys. 102, 1705 (1995)] is an attempt to reproduce at least one important quantum phenomenon using a (pseudo)classical method. Future applications for the pseudoholonomic-constraint method are discussed.
History
Journal
Journal of chemical physicsVolume
103Issue
5Pagination
1991 - 1992Publisher
AIP PublishingLocation
Melville, N.Y.Publisher DOI
ISSN
1089-7690Language
engPublication classification
CN.1 Other journal articleCopyright notice
[1995, AIP Publishing]Usage metrics
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Categories
Keywords
molecular dynamics (MD)ZPE preservationconstrained mechanicsHénon-Heiles systemtrajectory projection onto ZPE (TRAPZ) methodquasiclassical trajectory (QCT)zero-point energy (ZPE)Science & TechnologyPhysical SciencesChemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicsVIBRATIONAL-ENERGY