Separated-pair approximation and separated-pair pair-density functional theory

Multi-configuration pair-density functional theory (MC-PDFT) has proved to be a powerful way to combine the capabilities of multi-configuration self-consistent-field theory to represent the an electronic wave function with a highly efficient way to include dynamic correlation energy by density funct...

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Bibliographic Details
Published in:Chemical science (Cambridge) 2016-03, Vol.7 (3), p.2399-2413
Main Authors: Odoh, Samuel O, Manni, Giovanni Li, Carlson, Rebecca K, Truhlar, Donald G, Gagliardi, Laura
Format: Article
Language:English
Subjects:
Accuracy
Approximation
Chemistry
Density
Dissociation energy
Electronics
Heat of formation
Mathematical analysis
Wave functions
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