In this presentation we will present various formulations to calculate thermal reduced density matrices for electronic systems using A) Thermal normal ordered exponentials and B) Thermofield formulation. We will consider the imposition of positivity constraints and also N-representability constraints (in a canonical formulation). We will also discuss the calculation of time-correlation functions and spectra for the case of vibronic models. This allows the simulation of vibronic spectra using quantum mechanical approaches that scale essentially as classical simulations and which avoid the introduction of harmonic oscillator basis sets.

Direct calculation of thermal properties and time-correlation functions for electronic and non-adiabatic vibronic systems

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ACS Fall 2022

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