CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
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 …
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 …
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 …
Dispersion-corrected mean-field electronic structure methods
Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
approximations, or semiempirical molecular orbital (MO) theories do not account for long …
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 …
Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds
The global need for renewable sources of energy has compelled researchers to explore
new sources and improve the efficiency of the existing technologies. Solar energy is …
new sources and improve the efficiency of the existing technologies. Solar energy is …
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 …
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 …