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Connector theory for reusing model results to determine materials properties
- Source :
- npj Computational Materials, npj Computational Materials, 2022, 8, pp.98. ⟨10.1038/s41524-022-00762-2⟩
- Publication Year :
- 2022
- Publisher :
- HAL CCSD, 2022.
-
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.
- Subjects :
- electron-gas
kinetic-energy
Computer Science Applications
gradient approximation
Mechanics of Materials
Modeling and Simulation
linear-response
systems
General Materials Science
exchange-energy
[PHYS.COND]Physics [physics]/Condensed Matter [cond-mat]
density-functional theory
accurate
nonlocal approximation
expressions
Subjects
Details
- Language :
- English
- ISSN :
- 20573960
- Database :
- OpenAIRE
- Journal :
- npj Computational Materials, npj Computational Materials, 2022, 8, pp.98. ⟨10.1038/s41524-022-00762-2⟩
- Accession number :
- edsair.doi.dedup.....03f0fbefdefb4ea49950e512503fb52b