Adiabatic Connection for Range-Separated Hybrid Functionals
File version
Version of Record (VoR)
Author(s)
Kronik, L
Gould, T
Griffith University Author(s)
Primary Supervisor
Other Supervisors
Editor(s)
Date
Size
File type(s)
Location
Abstract
A generalized adiabatic connection that applies to any type of range-separated hybrid (RSH) functional employed within generalized Kohn–Sham (KS) theory is presented. This generalized relation is then used to derive a definition for a rigorous distinction between multiplicative exchange and correlation components. The developed adiabatic connection is defined in terms of both generalized and conventional KS orbitals. It is shown, however, that using only the KS orbitals produces an error that is (Formula presented.), where (Formula presented.) is fully defined in terms of parameters in the RSH functional, and is found to be small in practical calculations. It is expected that this new adiabatic connection can assist in the development of new RSH functionals and the assessment of existing ones.
Journal Title
Advanced Theory and Simulations
Conference Title
Book Title
Edition
Volume
5
Issue
4
Thesis Type
Degree Program
School
Publisher link
Patent number
Funder(s)
Grant identifier(s)
Rights Statement
Rights Statement
© 2022 The Authors. Advanced Theory and Simulations published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Item Access Status
Note
Access the data
Related item(s)
Subject
Nanotechnology
Persistent link to this record
Citation
Garrick, R; Kronik, L; Gould, T, Adiabatic Connection for Range-Separated Hybrid Functionals, Advanced Theory and Simulations, 2022, 5 (4), pp. 2100550