Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models

Adamo, Carlo; Barone, Vincenzo

doi:10.1063/1.475428

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Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models

Shared by NobleBlocks on Jan 8, 1998 • 12:00 AM UTC

Authors:

Carlo Adamo

Vincenzo Barone

Abstract

Starting from an analysis of the low-density and large gradient regions which dominate van der Waals interactions, we propose a modification of the exchange functional introduced by Perdew and Wang, which significantly enlarges its field of applications. This is obtained without increasing the numbe...

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