Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
N Mardirossian, M Head-Gordon - Molecular physics, 2017 - Taylor & Francis
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 …
TD‐DFT benchmarks: a review
AD Laurent, D Jacquemin - International Journal of Quantum …, 2013 - Wiley Online Library
Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …
theoretical approach to simulate the optical properties of both organic and inorganic …
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 …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
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 …
Minimally empirical double-hybrid functionals trained against the GMTKN55 database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
G Santra, N Sylvetsky, JML Martin - The Journal of Physical …, 2019 - ACS Publications
We present a family of minimally empirical double-hybrid DFT functionals parametrized
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
against the very large and diverse GMTKN55 benchmark. The very recently proposed …
[HTML][HTML] ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
N Mardirossian, M Head-Gordon - The Journal of chemical physics, 2016 - pubs.aip.org
A combinatorially optimized, range-separated hybrid, meta-GGA density functional with
VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected …
VV10 nonlocal correlation is presented. The final 12-parameter functional form is selected …
Large-scale benchmark of exchange–correlation functionals for the determination of electronic band gaps of solids
We compile a large data set designed for the efficient benchmarking of exchange–
correlation functionals for the calculation of electronic band gaps. The data set comprises …
correlation functionals for the calculation of electronic band gaps. The data set comprises …
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the …
N Mardirossian, M Head-Gordon - Physical Chemistry Chemical …, 2014 - pubs.rsc.org
A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA)
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …
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 …