Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization

In this work, we present a general framework that unites the two primary strategies for constructing density functional approximations (DFAs): nonempirical (NE) constraint satisfaction and empirical (E) data-driven optimization. The proposed method employs B-splines, bell-shaped spline functions wit...

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Veröffentlicht in:	The journal of physical chemistry letters 2022-08, Vol.13 (30), p.6896-6904
Hauptverfasser:	Sparrow, Zachary M., Ernst, Brian G., Quady, Trine K., DiStasio, Robert A.
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Materials Science Physical Insights into Materials and Molecular Properties Physics Science & Technology - Other Topics
Online-Zugang:	Volltext
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