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 …

In this review article, we intend to highlight the basic electronic structure principles and
various reactivity descriptors as defined within the premise of conceptual density functional …

The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …

This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …

A local density functional theory of the ground electronic states of atoms and molecules is
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …

This paper presents an evaluation of the performance of time-dependent density-functional
response theory (TD-DFRT) for the calculation of high-lying bound electronic excitation …

Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …

Time-dependent density-functional response theory (TD-DFRT) is presented from the point
of view of quantum chemistry. The extension of density-functional theory (DFT) into the time …

Publisher Summary Density functional theory for stationary states or ensembles is a
formulation of many-body theory in terms of the particle density. Time-dependent density …