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 …

A multistate energy decomposition analysis (MS-EDA) method is described to dissect the
energy components in molecular complexes in excited states. In MS-EDA, the total binding …

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 …

Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential
applications. In this work, we try to give a rather detailed theoretical investigation of the SF …

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 …

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

In this study, the use of self-consistent field quasi-diabats is investigated for calculation of
triplet energy transfer diabatic coupling elements. It is proposed that self-consistent field …

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

A flexible self-consistent field method, called target state optimization (TSO), is presented for
exploring electronic excited configurations and localized diabatic states. The key idea is to …

The performance of multistate density functional theory (MSDFT) with nonorthogonal state
interaction (NOSI) is assessed for 100 vertical excitation energies against the theoretical …