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 …
Replacing hybrid density functional theory: motivation and recent advances
BG Janesko - Chemical Society Reviews, 2021 - pubs.rsc.org
Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …
across chemistry, physics, and materials science. Every year, thousands of papers report …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
[HTML][HTML] High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
With the goal of accelerating the design and discovery of metal–organic frameworks (MOFs)
for electronic, optoelectronic, and energy storage applications, we present a dataset of …
for electronic, optoelectronic, and energy storage applications, we present a dataset of …
Designing of silolothiophene-linked triphenylamine-based hole transporting materials for perovskites and donors for organic solar cells-A DFT study
Si-OMeTPA is receiving a lot of interest as potential hole transport materials in perovskite
solar cells (PSCs) because of their wide range of energy tuning, strong absorption capacity …
solar cells (PSCs) because of their wide range of energy tuning, strong absorption capacity …
The predictive power of exact constraints and appropriate norms in density functional theory
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-
state energy and electronic spin densities of real interacting electrons in a static external …
state energy and electronic spin densities of real interacting electrons in a static external …
Liquid water contains the building blocks of diverse ice phases
Water molecules can arrange into a liquid with complex hydrogen-bond networks and at
least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a …
least 17 experimentally confirmed ice phases with enormous structural diversity. It remains a …
Evolving symbolic density functionals
Systematic development of accurate density functionals has been a decades-long challenge
for scientists. Despite emerging applications of machine learning (ML) in approximating …
for scientists. Despite emerging applications of machine learning (ML) in approximating …
Molecular engineering of anthracene core-based hole-transporting materials for organic and perovskite photovoltaics
Anthracene core-based hole-transporting material containing TIPs (triisopropylsilylacetylene
) has been spotlighted as potential donors for perovskite solar cells (SCs) due to their …
) has been spotlighted as potential donors for perovskite solar cells (SCs) due to their …
Supervised learning of a chemistry functional with damped dispersion
Kohn–Sham density functional theory is widely used in chemistry, but no functional can
accurately predict the whole range of chemical properties, although recent progress by …
accurately predict the whole range of chemical properties, although recent progress by …