Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX

Cheng, Yongqiang; Daemen, Luke L.; Kolesnikov, Alexander I.; Ramirez-Cuesta, Anibal J.

doi:10.1021/acs.jctc.8b01250

Title: Simulation of Inelastic Neutron Scattering Spectra Using OCLIMAX

Journal Article · 07 February 2019 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.8b01250 · OSTI ID:1845813

^[1]; Daemen, Luke L. ^[1];

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Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Studying the vibration of atoms is of fundamental importance and can provide critical insight for the understanding of materials behavior, such as structure and phase transition, thermodynamics, and chemical reactions. The atomic vibration can be probed using vibrational spectroscopy with various incident particles such as photons, neutrons, or electrons. A major challenge when applying these techniques is often how to interpret the vibrational spectra and how to make connections to the theory. To this end, methods that can simulate the spectra from atomistic models are highly desired. In this paper, we present a program developed for the simulation of inelastic neutron scattering spectra. We report it has many new and useful features that were not previously available and will greatly facilitate the analysis and understanding of inelastic neutron scattering data.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1845813

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 3 Vol. 15; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Spectroscopic Studies of the Magnetic Excitation and Spin‐Phonon Couplings in a Single‐Molecule Magnet Stavretis, Shelby E.; Moseley, Duncan H.; Fei, Fan Chemistry – A European Journal, Vol. 25, Issue 69 https://doi.org/10.1002/chem.201903635	journal	November 2019
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Inelastic neutron scattering evidence for anomalous H–H distances in metal hydrides Borgschulte, Andreas; Terreni, Jasmin; Billeter, Emanuel Proceedings of the National Academy of Sciences, Vol. 117, Issue 8 https://doi.org/10.1073/pnas.1912900117	journal	February 2020
Crystal field splitting, local anisotropy, and low-energy excitations in the quantum magnet YbCl 3 Sala, G.; Stone, M. B.; Rai, Binod K. Physical Review B, Vol. 100, Issue 18 https://doi.org/10.1103/physrevb.100.180406	journal	November 2019
Control of zeolite pore interior for chemoselective alkyne/olefin separations Chai, Yuchao; Han, Xue; Li, Weiyao Science, Vol. 368, Issue 6494 https://doi.org/10.1126/science.aay8447	journal	May 2020

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