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SI2-SSI: Chronus Quantum (ChronusQ) - Sustainable Open-Source Quantum Dynamics and Spectroscopy Software

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posted on 04.02.2020 by Xiaosong Li, Eugene DePrince, Anne B. McCoy, Eitan Geva
The overarching goal of the proposed activity is to develop an innovative software platform, namely Chronus Quantum (ChronusQ), that is capable of modeling any type of time-resolved multidimensional spectroscopy using quantum electronic and nuclear dynamics. ChronusQ performs quantum dynamic simulations of the same light-matter interactions that occur in time-resolved multidimensional spectroscopies directly in the time-domain, from which the time-correlated experimental observables needed to model multidimensional spectra can be extracted. These quantities are unattainable from the frequency-domain approaches found in existing software packages, which were developed for computing linear spectra. This makes ChronusQ the first package with the capability of predicting multidimensional spectral features purely from first principles. By providing a time-dependent, state-specific interpretation for the chemical dynamics encoded in multi-dimensional spectra, the proposed development will aid in the design of new molecules and materials that exhibit the desirable optical characteristics, with the potential for revolutionary and transformative impact in the broader scientific community and beyond.

Funding

NSF OAC-1663636

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