Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals

2006 ◽  
Vol 125 (7) ◽  
pp. 074106 ◽  
Author(s):  
Oleg A. Vydrov ◽  
Jochen Heyd ◽  
Aliaksandr V. Krukau ◽  
Gustavo E. Scuseria
Keyword(s):  
Long Range ◽  
Short Range ◽  
Density Functionals ◽  
Hartree Fock

A meta-GGA level screened range-separated hybrid functional by employing short range Hartree–Fock with a long range semilocal functional

2018 ◽  
Vol 20 (13) ◽  
pp. 8999-9005 ◽  
Author(s):  
Subrata Jana ◽  
Prasanjit Samal
Keyword(s):  
Solid State ◽  
Long Range ◽  
Short Range ◽  
Density Functionals ◽  
Hybrid Functional ◽  
Hartree Fock ◽  
Wide Range

The range-separated hybrid density functionals are very successful in describing a wide range of molecular and solid-state properties accurately.

Combining long-range configuration interaction with short-range density functionals

1997 ◽  
Vol 275 (3-4) ◽  
pp. 151-160 ◽  
Author(s):  
Thierry Leininger ◽  
Hermann Stoll ◽  
Hans-Joachim Werner ◽  
Andreas Savin
Keyword(s):  
Long Range ◽  
Configuration Interaction ◽  
Short Range ◽  
Density Functionals ◽  
Range Density

Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods

2010 ◽  
Vol 224 (3-4) ◽  
pp. 481-491 ◽  
Author(s):  
Erich Goll ◽  
Hans-Joachim Werner ◽  
Hermann Stoll
Keyword(s):  
Long Range ◽  
Short Range ◽  
Density Functional ◽  
Hartree Fock ◽  
Range Density

Point perturbations

2020 ◽  
pp. 248-291
Author(s):  
Sandip Tiwari
Keyword(s):  
Long Range ◽  
Short Range ◽  
Tight Binding ◽  
Lattice Energy ◽  
Hartree Fock ◽  
Deep Centers ◽  
Localized State ◽  
Molecule Model ◽  
Extrinsic Defects ◽  
Defect Behavior

This chapter discusses the energetics of point perturbations arising from intrinsic and extrinsic defects, and intentional and unintentional impurities. Point perturbations can be short range or long range. This requires the inclusion of core potential, exchange correlation and Hartree or Hartree-Fock potential. Hubbard energy, which is useful for Hartree calculations in a localized state, is introduced. An approach to calculating the behavior arising in shallow dopants (long range) and deep centers (short range) is presented. The tight binding defect-molecule model is used to explore the appearance of bonding and antibonding states in vacancies, interstitials and substitutional deep centers and some common complexes, such as the DX center, using configuration coordinates to understand the electronic and lattice energy contributions in the defect behavior. Finally, the chapter summarizes other important centers, such as the Pb center and the F center, before reviewing the implications of centers in light interaction and Poole-Frenkel conduction.

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