Recent advances in two-dimensional materials beyond graphene
The isolation of graphene in 2004 from graphite was a defining moment for the “birth” of a
field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing …
field: two-dimensional (2D) materials. In recent years, there has been a rapidly increasing …
Density functional theory: Its origins, rise to prominence, and future
RO Jones - Reviews of modern physics, 2015 - APS
In little more than 20 years, the number of applications of the density functional (DF)
formalism in chemistry and materials science has grown in an astonishing fashion. The …
formalism in chemistry and materials science has grown in an astonishing fashion. The …
r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …
Furness and co-workers is used to construct an efficient composite electronic-structure …
A generally applicable atomic-charge dependent London dispersion correction
The so-called D4 model is presented for the accurate computation of London dispersion
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
interactions in density functional theory approximations (DFT-D4) and generally for atomistic …
A Euclidean transformer for fast and stable machine learned force fields
Recent years have seen vast progress in the development of machine learned force fields
(MLFFs) based on ab-initio reference calculations. Despite achieving low test errors, the …
(MLFFs) based on ab-initio reference calculations. Despite achieving low test errors, the …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …
proposed to efficiently compute structures and interaction energies in large chemical …
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
Stabilizing and modulating color by copigmentation: Insights from theory and experiment
Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
Extension and evaluation of the D4 London-dispersion model for periodic systems
We present an extension of the DFT-D4 model [J. Chem. Phys., 2019, 150, 154122] for
periodic systems. The main new ingredients are additional reference polarizabilities for …
periodic systems. The main new ingredients are additional reference polarizabilities for …