[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 …
Luminescence in crystalline organic materials: from molecules to molecular solids
Luminescent small, all‐organic molecules are of tremendous interest in materials and life
science applications. Nevertheless, targeted design requires a basic understanding of the …
science applications. Nevertheless, targeted design requires a basic understanding of the …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
[HTML][HTML] GPAW: An open Python package for electronic structure calculations
We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …
GPAW is based on the projector-augmented wave method and can solve the self-consistent …
Designing and understanding light-harvesting devices with machine learning
Understanding the fundamental processes of light-harvesting is crucial to the development
of clean energy materials and devices. Biological organisms have evolved complex …
of clean energy materials and devices. Biological organisms have evolved complex …
Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Requirements for an accurate dispersion-corrected density functional
Post-self-consistent dispersion corrections are now the norm when applying density-
functional theory to systems where non-covalent interactions play an important role …
functional theory to systems where non-covalent interactions play an important role …
Accurate ionization potentials, electron affinities, and band gaps from the ωLH22t range-separated local hybrid functional: No tuning required
The optimal tuning (OT) of range-separated hybrid (RSH) functionals has been proposed as
the currently most accurate DFT-based way to compute the relevant quantities required for …
the currently most accurate DFT-based way to compute the relevant quantities required for …
Double and charge-transfer excitations in time-dependent density functional theory
NT Maitra - Annual review of physical chemistry, 2022 - annualreviews.org
Time-dependent density functional theory has emerged as a method of choice for
calculations of spectra and response properties in physics, chemistry, and biology, with its …
calculations of spectra and response properties in physics, chemistry, and biology, with its …
[HTML][HTML] An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules
The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle
Green's function and W is the screened Coulomb interaction) approach has emerged as a …
Green's function and W is the screened Coulomb interaction) approach has emerged as a …