Optimization of an exchange-correlation density functional for water

We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experimental magnitudes. Our scheme, based on Bayes theorem, constrains the optimized functional not to depart unphysically fro...

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Veröffentlicht in:	arXiv.org 2016-03
Hauptverfasser:	Fritz, Michelle, Fernandez-Serra, Marivi, Soler, Jose M
Format:	Artikel
Sprache:	eng
Schlagworte:	Bayes Theorem Bayesian analysis Density functional theory Electron density Exchanging Optimization Parameterization Physics - Chemical Physics Physics - Computational Physics Physics - Other Condensed Matter Water
Online-Zugang:	Volltext
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