Related papers: Optimal-transport formulation of electronic densit…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
We consider tunneling transport through a Mn$_{12}$ molecular magnet using spin density functional theory. A tractable methodology for constructing many-body wavefunctions from Kohn-Sham orbitals allows for the determination of…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
The grand canonical density functional theory for inhomogeneous systems of interacting bosons is developed in the effective action approach. The Legendre transform of the generating functional for Green's functions is used to define the…
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
The interplay between electronic interactions and disorder is neglected in the conventional Boltzmann theory of transport, yet can play an essential role in determining the resistivity of unconventional metals. When quasiparticles are…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
In this work we establish a density-functional reformulation of coupled matter-photon problems subject to general external electromagnetic fields and charge currents. We first show that for static minimally-coupled matter-photon systems an…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
We review and expand on our work to impose constraints on the effective Kohn Sham (KS) potential of local and semi-local density functional approximations. In this work, we relax a previously imposed positivity constraint, which increased…
A plasma transport theory that spans weak to strong coupling is developed from a binary collision picture, but where the interaction potential is taken to be an effective potential that includes correlation effects and screening…
It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory…
This article generalizes the notion of the local density of a many-body system to introduce collective coordinates as explicit degrees of freedom. It is shown that the energy of the system can be expressed as a functional of this object.…
Energy-transport equations for the transport of fermions in optical lattices are formally derived from a Boltzmann transport equation with a periodic lattice potential in the diffusive limit. The limit model possesses a formal gradient-flow…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
The optimized effective potential method is formulated as a convex minimization problem. This formulation does not require assumptions about $v$-representability nor functional differentiability. The formulation provides a natural framework…