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 …

The major light-harvesting complex of photosystem II (LHCII) has a dual regulatory function
in a process called non-photochemical quenching to avoid the formation of reactive oxygen …

In this Perspective, we introduce a minimal active space (MAS) for the lowest N eigenstates
of a molecular system in the framework of multistate density functional theory (MSDFT) …

Core-level spectra of 1s electrons of elements heavier than Ne show significant relativistic
effects. We combine advances in orbital-optimized density functional theory (OO-DFT) with …

We report a rigorous formulation of density functional theory for excited states, providing a
theoretical foundation for a multistate density functional theory. We prove the existence of a …

We theoretically investigate the influence of diradical electron spin coupling on the time-
resolved X-ray absorption spectra of the photochemical ring opening of furanone. We predict …

Complementary to the theorems of Hohenberg and Kohn for the ground state, Theophilou's
subspace theory establishes a one-to-one relationship between the total eigenstate energy …

We formulate a one-center nonorthogonal configuration interaction singles (1C-NOCIS)
theory for the computation of core excited states of an initial singlet state with two unpaired …

A multistate energy decomposition analysis (MS-EDA) method is introduced for excimers
using density functional theory. Although EDA has been widely applied to intermolecular …

Traditionally, the study of reaction mechanisms of complex reaction systems such as
combustion has been performed on an individual basis by optimizations of transition …