Systems such as semiconductors can have non-negligible occupation of excited states at ambient temperatures. In order to describe these systems with chemical accuracy, it is crucial to include the effects of temperature, while maintaining efficient computational cost. This is achieved through the use of quantum mechanics/quantum mechanics (QM/QM) embedding, which treats part of the system very accurately and the rest very cheaply. In this work, I develop a quantum impurity solver to treat the important parts of the system accurately and with temperature using a configuration interaction Green’s function. The Green’s function language is natural for embedding and allows one to include all of the crucial excited states at a given temperature with a reasonable computational efficiency. This impurity solver is validated and tested for a simple model to illustrate that it is capable of describing the proper physics. Future applications will also be presented.<br/>

Accurate temperature dependent methods for QM/QM embedding

254th National Meeting (2017)

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