Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and
Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of …

Various widely used approaches for the exchange-correlation energy of Kohn-Sham theory,
such as the generalized gradient approximation and hybrid methods, suffer from the one …

Nonempirical Rung 3.5 density functionals from the Lieb-Oxford bound | The Journal of
Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt Text …

Reliable, tractable computational characterization of warm dense matter is a challenging
task because of the wide range of important aggregation states and effective interactions …

We construct a model for the one-electron reduced density matrix that is symmetric and
which satisfies the diagonal of the idempotency constraint and then use this model to …

The rung-3.5 approach to density functional theory constructs nonlocal approximate
correlation from the expectation values of nonlocal one-electron operators. This offers an …

In this chapter current trends in the development of exchange–correlation functionals within
Kohn–Sham density functional theory are reviewed. The issue of strong correlation and the …

Among the various types of approximations to the exchange–correlation energy (E XC), the
completely non-local approach is one of the lesser explored approximation schemes. It has …

Le sujet de cette thèse est le développement de nouvelles approximations à l'énergie
d'échange-corrélation (XC) en théorie de la fonctionnelle de la densité (DFT). La DFT …

Orbital-free kinetic energy functionals can be constructed by writing the one-electron
reduced density matrix as an approximate functional of the ground-state electron density. In …