Although recent advances in simulating open quantum systems have led to significant
progress, the applicability of numerically exact methods is still restricted to rather small …

Photosynthetic pigment–protein complexes control local chlorophyll (Chl) transition
frequencies through a variety of electrostatic and steric forces. Site-directed mutations can …

The role of the environment in excitation energy transport in the pigment–protein complexes
(PPCs) of photosynthetic organisms is a widely investigated topic. The spectral density is a …

Charge-transfer states in organic semiconductors play crucial roles in processes such as
singlet fission and exciton dissociation at donor/acceptor interfaces. Recently, a time …

Nitrogen-vacancy (NV) center in diamond is a promising quantum metrology tool finding
applications across disciplines. The spin sensor measures magnetic fields, electric fields …

Compressed Sensing (CS) techniques are used to measure and reconstruct surface
dynamical processes with a helium spin-echo spectrometer for the first time. Helium atom …

This article presents a new method to compute matrices from numerical simulations based
on the ideas of sparse sampling and compressed sensing. The method is useful for …

Many chemical applications, from spectroscopy to quantum chemistry, involve measuring or
computing a large amount of data, and then compressing this data to retain the most …

This chapter examines the graphics processing unit (GPU) implementation in real‐space of
two different types of calculations based on the Kohn‐Sham (KS) approach, and that are …

In light of a recent comment by Vladimir Mandelshtam, we provide a brief, theoretically
motivated, justification of our methodology. We show that our error metric provides a valid …