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Connector theory for reusing model results to determine materials properties

Abstract : Abstract The success of Density Functional Theory (DFT) is partly due to that of simple approximations, such as the Local Density Approximation (LDA), which uses results of a model, the homogeneous electron gas, to simulate exchange-correlation effects in real materials. We turn this intuitive approximation into a general and in principle exact theory by introducing the concept of a connector: a prescription how to use results of a model system in order to simulate a given quantity in a real system. In this framework, the LDA can be understood as one particular approximation for a connector that is designed to link the exchange-correlation potentials in the real material to that of the model. Formulating the in principle exact connector equations allows us to go beyond the LDA in a systematic way. Moreover, connector theory is not bound to DFT, and it suggests approximations also for other functionals and other observables. We explain why this very general approach is indeed a convenient starting point for approximations. We illustrate our purposes with simple but pertinent examples.
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Contributor : Matteo Gatti Connect in order to contact the contributor
Submitted on : Monday, May 9, 2022 - 6:07:11 PM
Last modification on : Wednesday, May 11, 2022 - 3:36:22 AM

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Marco Vanzini, Ayoub Aouina, Martin Panholzer, Matteo Gatti, Lucia Reining. Connector theory for reusing model results to determine materials properties. npj Computational Materials, Springer Nature, 2022, 8 (1), pp.98. ⟨10.1038/s41524-022-00762-2⟩. ⟨hal-03663059⟩



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