Related papers: Existence of A Rigorous Density-Functional Theory …

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…

We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…

Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals and many other systems. However, an accurate description of dispersion is highly challenging, with the most…

In principle, density functional theory yields the correct ground-state densities and energies of electronic systems under the action of a static external potential. However, traditional approximations fail to include Van der Waals energies…

In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…

According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…

It is shown that the electron density functional correlation functional satisfies an equation that links the N-electron and (N-1)-electron densities of the same adiabatically scaled Hamiltonian of the interacting electron system.

We reformulate and generalize the uniqueness and existence proofs of time-dependent density-functional theory. The central idea is to restate the fundamental one-to-one correspondence between densities and potentials as a global fixed point…

Fundamentals of energy density functional in nuclear physics are presented. Much attention is paid to a mathematically rigorous treatment of deriving the energy density functional. The specific features of the density functional used in…

The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…

The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…

We comment on a recent paper by Yuen-Zhou et al. [ Phys. Chem. Chem. Phys. 2009, 11, 4509 ] which extends some of the results of Time-Dependent Current Density Functional Theory applied to open quantum systems. Besides pointing out some…

Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…

A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…

Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact…

When can we map a classical density profile to an external potential? In equilibrium, without time dependence, the one-body density is known to specify the external potential that is applied to the many-body system. This mapping from a…

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article discusses how TDDFT is much broader in scope,…

Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…