Delocalization error: The greatest outstanding challenge in density‐functional theory
Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …
molecules and materials with the expectation of high accuracy. However, in certain …
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
Strongly constrained and appropriately normed semilocal density functional
The ground-state energy, electron density, and related properties of ordinary matter can be
computed efficiently when the exchange-correlation energy as a functional of the density is …
computed efficiently when the exchange-correlation energy as a functional of the density is …
Perspective: Fifty years of density-functional theory in chemical physics
AD Becke - The Journal of chemical physics, 2014 - pubs.aip.org
Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …
become the most popular electronic structure method in computational physics and …
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
One atom or molecule binds to another through various types of bond, the strengths of which
range from several meV to several eV. Although some computational methods can provide …
range from several meV to several eV. Although some computational methods can provide …
Versatile van der Waals density functional based on a meta-generalized gradient approximation
A “best-of-both-worlds” van der Waals (vdW) density functional is constructed, seamlessly
supplementing the strongly constrained and appropriately normed (SCAN) meta …
supplementing the strongly constrained and appropriately normed (SCAN) meta …
Materials perspective on Casimir and van der Waals interactions
Interactions induced by electromagnetic fluctuations, such as van der Waals and Casimir
forces, are of universal nature present at any length scale between any types of systems …
forces, are of universal nature present at any length scale between any types of systems …
Perspective: Kohn-Sham density functional theory descending a staircase
This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …
electronic structure calculations in chemical physics. This theory is in widespread use for …
[HTML][HTML] Map** the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
A meta-generalized gradient approximation density functional paired with the VV10 nonlocal
correlation functional is presented. The functional form is selected from more than 10 10 …
correlation functional is presented. The functional form is selected from more than 10 10 …
Nanoparticle shape, thermodynamics and kinetics
Nanoparticles can be beautiful, as in stained glass windows, or they can be ugly as in wear
and corrosion debris from implants. We estimate that there will be about 70 000 papers in …
and corrosion debris from implants. We estimate that there will be about 70 000 papers in …