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Topic: Functionals

Functionals

A PW91-like exchange with a simple analytical form
J.C. Pacheco-Kato, J.M. del Campo, J.L. Gázquez, S.B. Trickey, A. Vela
Chem. Phys. Lett. 651, 268-273 (2016)
Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential
J. Carmona-Espindola, J.L. Gázquez, A. Vela, S.B. Trickey
J. Chem. Phys. 142, 054105 (2015)
Improved constraint satisfaction in a simple generalized gradient approximation exchange functional
A. Vela, J.C. Pacheco-Kato, J.L. Gázquez, J.M. del Campo, S.B. Trickey
J. Chem. Phys. 136, 144115 (2012)
Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties
J.M. del Campo, J.L. Gázquez, S.B. Trickey, A. Vela
J. Chem. Phys. 136, 104108 (2012)
A new meta-GGA exchange functional based on an improved constraint-based GGA
J.M. del Campo, J.L. Gázquez, S.B. Trickey, A. Vela
Chem. Phys. Lett. 543, 179-183 (2012)
Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional
A. Vela, V. Medel, S.B. Trickey
J. Chem. Phys. 130, 244103 (2009)

Last Update: 2nd May 2018