We have developed a general ansatz called Flexible Ansatz for N-electron Configuration Interaction (FANCI) that can construct any multideterminant wavefunctions. This ansatz is a generalization of the Configuration Interaction (CI) wavefunction, where the coefficients are parameterized with a function. Using this ansatz, we can reproduce popular wavefunction structures, such as CI, Coupled-Cluster, Tensor Product States, and geminal wavefunctions. Expressing wavefunction structures within a common framework provides a systematic approach to characterizing and modifying wavefunctions. In fact, the FANCI framework serves as a powerful platform for facilitating the development of new wavefunctions. As an example, we present a wavefunction that utilizes a neural network.

General framework for developing wavefunctions

2019 Spring National Meeting

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