Experimentally constrained wave function method

• URL: http://arxiv.org/abs/2410.22783v1
• Date: Wed, 30 Oct 2024 07:54:22 GMT
• Title: Experimentally constrained wave function method
• Authors: Stasis Chuchurka, Milaim Kas, Andrei Benediktovitch, Nina Rohringer,
• Abstract summary: We extend the x-ray constrained wavefunction fitting approach to incorporate experimental observables beyond x-ray diffraction. This will enable simultaneous fitting of x-ray diffraction data alongside optical and x-ray spectroscopic data.
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• Abstract: In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional quantum crystallography methods, which are typically limited to molecules in their ground states, our approach integrates excited states. This advancement will enable simultaneous fitting of x-ray diffraction data alongside optical and x-ray spectroscopic data. We introduce a comprehensive theoretical framework that allows for the inclusion of any experimental observable as a constraint in wavefunction reconstruction. Furthermore, we provide detailed derivations and instructions for implementation of this method using two electronicstructure methods: a generalized Hartree-Fock method for excited states and the Coupled Cluster Equation-of-motion method.

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