Multicomponent systems such as electron-proton, electron-positron, and electron-hole (excitons) involve quantum mechanical treatment of more than one type of particle without making the Born-Oppenheimer approximation. Although the chemical identity and composition of the various multicomponent systems can be different, the underlying interactions are described by multicomponent Hamiltonians that have similar mathematical structure. This talk will focus on development of wave function based methods for accurate determination of ground state energy of a generalized multicomponent Hamiltonian. Specifically, construction of multicomponent wave function for treating particle-particle correlation using both explicitly correlated functions and projection-based approaches will be presented. Application of these methods for treating electron-proton correlation in molecular systems, and electron-hole interactions in multiexcitonic systems will be discussed. This talk will also present connection between explicitly correlated multicomponent wave function and the exact factorization ansatz for the electron-nuclear wave function developed by Abedi, Maitra, and Gross.

Beyond the Born-Oppenheimer approximation: Construction of accurate multicomponent wave function using explicitly-correlated and projection-based methods

249th National Meeting (2015)

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