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Curvature and Frontier Orbital Energies in Density Functional Theory

✍ Scribed by Stein, Tamar; Autschbach, Jochen; Govind, Niranjan; Kronik, Leeor; Baer, Roi

Book ID
118144659
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
282 KB
Volume
3
Category
Article
ISSN
1948-7185

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## Abstract From the viewpoint of density functional theory, an expression is derived which improves the average energy of a trial density. Applications to atoms and molecules are made using wave function methods and are based on properties of the variance, which is defined as \documentclass{articl