When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

ABSTRACT A computer algorithm to search the symmetries of crystal structures, as
implemented in the spglib code, is described. An iterative algorithm is employed to robustly …

In this review, we present the theoretical foundations and first-principles frameworks to
describe quantum matter within quantum electrodynamics (QED) in the low-energy regime …

Strong light–matter interaction in cavity environments is emerging as a promising approach
to control chemical reactions in a non-intrusive and efficient manner. The underlying …

We present TB2J, a Python package for the automatic computation of magnetic interactions,
including exchange and Dzyaloshinskii–Moriya, between atoms of magnetic crystals from …

Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …

Abstract Two-dimensional (2D) magnetic systems possess versatile magnetic order and can
host tunable magnons carrying spin angular momenta. Recent advances show angular …

Intermolecular bonds are weak compared to covalent bonds, but they are strong enough to
influence the properties of large molecular systems. In this work, we investigate how strong …

Femtosecond nonlinear spectroscopy is the main tool for the time-resolved detection of
photophysical and photochemical processes. Since most systems of chemical interest are …