Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

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 …

We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …

Kohn–Sham density functionals are widely used; however, no currently available exchange–
correlation functional can predict all chemical properties with chemical accuracy. Here we …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

We develop an extension of the variational quantum eigensolver (VQE) algorithm—
multistate contracted VQE (MC-VQE)—that allows for the efficient computation of the …

The photophysics and photochemistry of DNA is of great importance due to the potential
damage of the genetic code by UV light. Quantum mechanical studies have played a key …

Since the original fitting of Grimme's DFT-D3 dam** parameters, the number and quality of
benchmark interaction energies has increased significantly. Here, conventional benchmark …