Concepedia
Nature Communications · 2021 · 121 citations · 42 references
Open access
42
Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text
Numerical Analysis, Engineering, Machine Learning +19
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Stefan Grimme · Journal of Computational Chemistry · 2006 · 29.9K citations
Materials Science, New Density Functional, Chemical Engineering +14
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi, Stefano Baroni, Nicola Bonini et al. · Journal of Physics Condensed Matter · 2009 · 28K citations · Full text
Engineering, Material Simulation, Computational Chemistry +19
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.3K citations
Numerical Analysis, Engineering, Computational Chemistry +17
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
John P. Perdew, Adrienn Ruzsinszky, Gábor I. Csonka et al. · Physical Review Letters · 2008 · 11.3K citations · Full text
Engineering, Material Simulation, Computational Chemistry +20