[HTML][HTML] Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …
Chem quantum chemistry program package, covering developments since 2015. A …
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 …
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 …
[HTML][HTML] ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
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 …
Status and challenges of density functional theory
We discuss some of the challenges facing density functional theory (DFT) and recent
progress in DFT for both ground and excited electronic states. We discuss key aspects of the …
progress in DFT for both ground and excited electronic states. We discuss key aspects of the …
Artificial intelligence for science in quantum, atomistic, and continuum systems
Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …
Minimally empirical double-hybrid functionals trained against the GMTKN55 database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
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 …
Density functional theory for electrocatalysis
It is a considerably promising strategy to produce fuels and high‐value chemicals through
an electrochemical conversion process in the green and sustainable energy systems …
an electrochemical conversion process in the green and sustainable energy systems …
MN15-L: A new local exchange-correlation functional for Kohn–Sham density functional theory with broad accuracy for atoms, molecules, and solids
Kohn–Sham density functional theory is widely used for applications of electronic structure
theory in chemistry, materials science, and condensed-matter physics, but the accuracy …
theory in chemistry, materials science, and condensed-matter physics, but the accuracy …