Abstract
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. 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.
| Original language | English |
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| Pages (from-to) | 1974-1982 |
| Number of pages | 9 |
| Journal | Journal of Chemical Theory and Computation |
| Volume | 15 |
| Issue number | 3 |
| DOIs | |
| State | Published - Mar 12 2019 |
Funding
*E-mail: [email protected]. *E-mail: [email protected]. ORCID Y. Q. Cheng: 0000-0002-3263-4812 A. I. Kolesnikov: 0000-0003-1940-4649 Funding Neutron scattering experiments were conducted at ORNL’s Spallation Neutron Source, which is supported by the Scientific User Facilities Division, Office of Basic Energy Sciences (BES), U.S. Department of Energy (DOE), under Contract No. DE-AC0500OR22725 with UT Battelle, LLC. The computing resources were made available through the VirtuES and the ICEMAN projects, funded by Laboratory Directed Research and Development program and Compute and Data Environment for Science (CADES) at ORNL.