A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited

A multiconfigurational hybrid density-functional theory.

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension of the usual hybrid approximations by essentially adding a fraction λ of exact static correlation in...

Complementary evaluation of structure stability of perovskite oxides using bond-valence and density-functional-theory calculations

Estimation of structure stability is an essential issue in materials design and synthesis. Global instability index (GII) based on bond-valence method is applied as a simple indication, while density functional theory calculation is adopted for accurate evaluation of formation energy. We compare the GII and total energy of typical ABO3-type perovskite oxides and rationalize their relationship, ...

A chemist's guide to valence bond theory

Gas-phase valence-electron photoemission spectroscopy using density functional theory.

We present a tutorial overview of the simulation of gas-phase valence-electron photoemission spectra using density functional theory (DFT), emphasizing both fundamental considerations and practical applications, and making appropriate links between the two. We explain how an elementary quantum mechanics view of photoemission couples naturally to a many-body perturbation theory view. We discuss ...

A Density Functional Theory Study of Boron Nitride Nano-Ribbons

The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...