Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
S Grimme - Journal of computational chemistry, 2006 - Wiley Online Library
A new density functional (DF) of the generalized gradient approximation (GGA) type for
general chemistry applications termed B97-D is proposed. It is based on Becke's power …
general chemistry applications termed B97-D is proposed. It is based on Becke's power …
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two …
We present two new hybrid meta exchange-correlation functionals, called M06 and M06-2X.
The M06 functional is parametrized including both transition metals and nonmetals, whereas …
The M06 functional is parametrized including both transition metals and nonmetals, whereas …
[BOOK][B] Introduction to computational chemistry
F Jensen - 2017 - books.google.com
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of
the fundamental principles underlying different computational methods. Fully revised and …
the fundamental principles underlying different computational methods. Fully revised and …
Density functional theory is straying from the path toward the exact functional
The theorems at the core of density functional theory (DFT) state that the energy of a many-
electron system in its ground state is fully defined by its electron density distribution. This …
electron system in its ground state is fully defined by its electron density distribution. This …
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent …
Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …
correlation functional can predict all chemical properties with chemical accuracy. Here we …
Systematic optimization of long-range corrected hybrid density functionals
A general scheme for systematically modeling long-range corrected (LC) hybrid density
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent …
We present a new hybrid meta exchange-correlation functional, called M05-2X, for
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a …
thermochemistry, thermochemical kinetics, and noncovalent interactions. We also provide a …
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme - The Journal of chemical physics, 2006 - pubs.aip.org
A new hybrid density functional for general chemistry applications is proposed. It is based on
a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke …
a mixing of standard generalized gradient approximations (GGAs) for exchange by Becke …