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Implementation and validation of the Lacks-Gordon exchange functional in conventional density functional and adiabatic connection methods

โœ Scribed by Adamo, Carlo; Barone, Vincenzo

Book ID
101220735
Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
213 KB
Volume
19
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

We present an analysis of the numerical performances of the exchange functional proposed by Lacks and Gordon, which we have implemented in the Gaussian series of programs. This functional has been built with the double aim of respecting most of the known scaling and asymptotic properties and of giving good numerical performances, especially as concerns noncovalent interactions. We have found that the coupling of the Lacks-Gordon exchange and Lee-Yang-Parr correlation functionals provides a reliable conventional density functional approach. The corresponding parameter-free adiabatic connection model, in which the ratio between Hartree-Fock and Lacks-Gordon exchange is determined a priori from purely theoretical considerations, allows us to obtain remarkable results for both covalent and noncovalent interactions in a satisfactory theoretical scheme, encompassing the free electron gas limit and most of the known scaling conditions.

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