Towards Spectroscopic Accuracy for In-Silico Materials Design*

We present a new approach for enabling highly accurate prediction of non-equilibrium behavior of large supramolecular organic systems for in-silico design of novel functional materials. Using datasets of INS measurements of organic molecular crystals from the high-throughput, high resolution neutron vibrational spectrometer at SNS (VISION), we obtain essential information for achieving spectroscopic accuracy in density functional theoretical descriptions of the forces acting on large organic supramolecular assemblies with strong non-covalent bonds, using high performance computing and massively parallel DFT calculations. The work will pave the way for an ability to design and test new materials using high-confidence in-silico methods.