Search Results - "Herman, Michael F"

A justification for a nonadiabatic surface hopping Herman-Kluk semiclassical initial value representation of the time evolution operator by Wu, Yinghua, Herman, Michael F

“…A justification is given for the validity of a nonadiabatic surface hopping Herman-Kluk (HK) semiclassical initial value representation (SC-IVR) method. The…”
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A justification for the use of approximate transition amplitudes in semiclassical surface hopping by Dang, Phuong-Thanh, Herman, Michael F.

“…Recent work has shown that a certain surface hopping form of the wave function is capable of obtaining highly accurate transition probabilities for…”
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Improving the Efficiency of Monte Carlo Surface Hopping Calculations by Herman, Michael F

“…A surface hopping method with a Monte Carlo procedure for deciding whether to hop at each step along the classical trajectories used in the semiclassical…”
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Semiclassical Surface Hopping H−K Propagator: Application to Two-Dimensional, Two-Surface Problems by Yang, Guangcan, Herman, Michael F

“…A semiclassical surface hopping Herman−Kluk (HK) propagator is developed for multisurface, multidimensional nonadiabatic problems. Its application for…”
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Azeotropic isotopologues by Currier, Robert P., Peery, Travis B., Herman, Michael F., Williams, Robert F., Michalczyk, Ryszard, Larson, Toti E., Labotka, Dana M., Fessenden, Julianna E., Clegg, Samuel M.

“…Isotopologues are molecular species differing only in their stable isotope composition. For example, the isotopologues of water include HOH, DOD, and HOD. The…”
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Semiclassical Nonadiabatic Surface-hopping Wave Function Expansion at Low Energies: Hops in the Forbidden Region by Herman, Michael F

“…The accuracy of a semiclassical surface-hopping expansion of the time-independent wave function for problems in which the nonadiabatic coupling is peaked in…”
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A numerical test of different integral conditioning approximations for a semiclassical initial value representation for wavepacket propagation by Guerin, Brianna E, Herman, Michael F

“…Recent numerical evidence indicates that the rapid spreading of nearby classical trajectories in chaotic regions results in numerical difficulties and reduced…”
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Higher order phase corrected transition amplitudes for time dependent semiclassical surface hopping calculations by Herman, Michael F.

“…A trajectory based, surface hopping expansion of the time dependent quantum propagator has recently been shown to satisfy the multi-state Schrodinger equation…”
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Toward an Accurate and Efficient Semiclassical Surface Hopping Procedure for Nonadiabatic Problems by Herman, Michael F

“…The derivation of a semiclassical surface hopping procedure from a formally exact solution of the Schrodinger equation is discussed. The fact that the…”
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On the Importance of the Classically Forbidden Region in Calculations of the Relaxation Rate for High-Frequency Vibrations:  A Model Calculation by Herman, Michael F., Ding, Feng

“…The quantum mechanical relaxation rate for a high-frequency vibrational mode is evaluated for a one-dimensional model system having two diatomic molecules…”
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Improving the accuracy of semiclassical wavepacket propagation using integral conditioning techniques by Herman, Michael F.

“…An initial value representation semiclassical wavepacket propagation procedure is tested numerically for the two dimensional Henon-Heiles system. It has been…”
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Analysis of a surface hopping expansion that includes hops in classically forbidden regions by Herman, Michael F.

“…[Display omitted] •Classically forbidden hops can improve the accuracy of surface hopping calculations.•A multidimensional wave function expansion includes…”
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Synthesis of Superparamagnetic Polymer−Ferrite Composites Using Surfactant Microstructures by Kommareddi, Nagesh S, Tata, Murthy, John, Vijay T, McPherson, Gary L, Herman, Michael F, Lee, Young-Sook, O'Connor, Charles J, Akkara, Joseph A, Kaplan, David L

“…Superparamagnetic microspheres are prepared by incorporating nanometer-sized iron oxide crystals into micron-sized phenolic polymer particles. The synthesis of…”
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A Length Scale Dependent Model for Stress Relaxation in Polymer Melts by Herman, Michael F

“…A model for the plateau in the relaxation modulus is presented. This model treats the relaxation on successively longer length scales. The extent of relaxation…”
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Using Force Field Simulations for the Evaluation of the Monomer Parameters for the Calculation of Diffusion Constants for Long Chain Polymer Melts by Panajotova, Biliana V, Herman, Michael F

“…Force field simulations are employed in the evaluation of the monomer interaction diameter used in the lateral motion (LM) model for the dynamics of polymer…”
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Lateral diffusion model for polymer dynamics in the melt: mean-squared displacement for monodisperse and polydisperse systems by Herman, Michael F

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Using semiclassical surface hopping for coupled partial wave calculations on systems with non-spherically symmetric potentials by Herman, Michael F.

“…It is demonstrated that a semiclassical surface hopping method offers as simple and efficient technique for scattering calculations using non-spherically…”
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A test of the significance of intermolecular vibrational coupling in isotopic fractionation by Herman, Michael F., Currier, Robert P., Peery, Travis B., Clegg, Samuel M.

“…Intermolecular coupling of dipole moments is studied for a model system consisting of two diatomic molecules (AB monomers) arranged co-linearly and which can…”
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An isotopic mass effect on the intermolecular potential by Herman, Michael F., Currier, Robert P., Clegg, Samuel M.

“…•Isotopic substitution often assumed not to affect intermolecular potentials.•Intermolecular potential shown to be mass-dependent within Born–Oppenheimer…”
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An Explanation for the Experimental Data on the Motion of Rings and Linear Chains in Melts and Microgels by Herman, Michael F

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