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 …

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 …

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 …

The nonorthogonal active space decomposition (NO-ASD) methodology is proposed for
describing systems containing multiple correlation mechanisms. NO-ASD partitions the …

Beyond the Hohenberg–Kohn density functional theory for the ground state, it has been
established that the Hamiltonian matrix for a finite number (N) of lowest eigenstates is a …

The use of truncated configuration interaction in real-time time-dependent simulations of
electron dynamics provides a balance of computational cost and accuracy, while avoiding …

Many prominent areas of technological development rely on exploiting the photochemical
response of molecules. An application of particular interest is the control of molecular …