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- W2338012012 abstract "The newly developed internal coordinate quantum Monte Carlo (ICQMC) method enables the calculation of ground state energies and wavefunctions of large molecules with strongly coupled potential energy surfaces. The geometric statement function method--originally developed for molecular dynamics and molecular mechanics calculations--speeds the calculation of derivatives of internal coordinates in ICQMC calculations by up to two orders of magnitude, allowing them to be reasonably performed on standard workstations. Analysis of quantum results can help pinpoint the magnitude of the well-known zero point energy problem--the overestimation of vibrational motion in some classical molecular dynamics simulations. Classical and quantum results are shown for model polyethylene chains with up to 400 monomer units and for carbon nanotubes." @default.
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- W2338012012 date "1997-12-31" @default.
- W2338012012 modified "2023-09-23" @default.
- W2338012012 title "Novel methods for modeling molecular based materials" @default.
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