Over the past decade we have developed Koopmans functionals, a computationally efficient
approach for predicting spectral properties with an orbital-density-dependent functional …

The popularity of the Python programming language in chemistry is growing every year.
Python provides versatility, simplicity, and a rich ecosystem of libraries, making it the …

We recently introduced an efficient methodology to perform density-corrected Hartree–Fock
density functional theory [DC (HF)-DFT] calculations and an extension to it we called …

Thanks to their diversity, organic photocatalysts (PCs) have been widely used in
manufacturing polymeric products with well-defined molecular weights, block sequences …

Density functional theory offers accurate structure prediction at acceptable computational
cost, but commonly used approximations suffer from delocalization error; this results in …

A new method for predicting core level binding energies (CLBEs) is developed by both
localizing the core-level states and describing the screening effect. CLBEs contain important …

We applied localized orbital scaling correction (LOSC) in Bethe–Salpeter equation (BSE) to
predict accurate excitation energies for molecules. LOSC systematically eliminates the …

The σ-functionals developed in the Görling group [J. Chem. Phys. 154, 014104 (2021); ibid.
155, 134111 (2021)] facilitate impressive improvements over the direct random phase …

We employed the chemical potential equalization principle to demonstrate that fractional
electrons are involved in the electro-inductive effect as well as the vibrational Stark effect. By …

We prove the general chemical potential theorem: the noninteracting one-electron orbital
energies in DFT ground states and $\Delta $ SCF excited states are corresponding chemical …