Link between the kinetic- and exchange-energy functionals in the generalized gradient approximation

2002 ◽  
Vol 89 (5) ◽  
pp. 441-446 ◽  
Author(s):  
Fabien Tran ◽  
Tomasz A. Weso?owski
Keyword(s):  
Exchange Energy ◽  
Generalized Gradient ◽  
Energy Functionals ◽  
Generalized Gradient Approximation

Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance

2018 ◽  
Vol 15 (1) ◽  
pp. 303-310 ◽  
Author(s):  
Javier Carmona-Espíndola ◽  
José L. Gázquez ◽  
Alberto Vela ◽  
S. B. Trickey
Keyword(s):  
Energy Functional ◽  
Exchange Energy ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

Interstitial vs. Substitutional Metal Insertion in V2O5 as Post-Lithium Ion Battery Cathode: A Comparative GGA/GGA+U Study with Localized Bases

2020 ◽  
Author(s):  
Daniel Koch ◽  
Sergei Manzhos
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Transition Metal Oxides ◽  
Reasonable Agreement ◽  
Correction Term ◽  
Lithium Ion ◽  
Generalized Gradient ◽  
Main Group Metals ◽  
Generalized Gradient Approximation ◽  
Metal Insertion

<p></p><p>The generalized gradient approximation (GGA) often fails to correctly describe the electronic structure and thermochemistry of transition metal oxides and is commonly improved using an inexpensive correction term with a scaling parameter <i>U</i>. We tune <i>U</i> to reproduce experimental vanadium oxide redox energetics with a localized basis and a GGA functional. We find the value for <i>U</i> to be significantly lower than what is generally reported with plane-wave bases, with the uncorrected GGA results being in reasonable agreement with experiments. We use this computational setup to calculate interstitial and substitutional <a>insertion energies of main group metals in vanadium pentoxide</a> and find <a>interstitial doping to be thermodynamically favored</a>.</p><p></p>

Sign in / Sign up

Export Citation Format

Share Document