Global fixed point proof of time-dependent density-functional theory

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 question for potentials on a given time-interval. We show that the unique fixed point, i.e. the unique potential generating a given density, is reached as the limiting point of an iterative procedure. The one-to-one correspondence between densities and potentials is a straightforward result provided that the response function of the divergence of the internal forces is bounded. The existence, i.e. the v-representability of a density, can be proven as well provided that the operator norms of the response functions of the members of the iterative sequence of potentials have an upper bound. The densities under consideration have second time-derivatives that are required to satisfy a condition slightly weaker than being square-integrable. This approach avoids the usual restrictions of Taylor-expandability in time of the uniqueness theorem by Runge and Gross [Phys.Rev.Lett.52, 997 (1984)] and of the existence theorem by van Leeuwen [Phys.Rev.Lett. 82, 3863 (1999)]. Owing to its generality, the proof not only answers basic questions in density-functional theory but also has potential implications in other fields of physics.Comment: 4 pages, 1 figur

The structure of the density-potential mapping. Part I: Standard density-functional theory

The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review aims at clarifying the status of the Hohenberg-Kohn theorem within DFT and Part II at different extensions of the theory that include magnetic fields. We collect evidence that the Hohenberg-Kohn theorem does not so much form the basis of DFT, but is rather the consequence of a more comprehensive mathematical framework. Such results are especially useful when it comes to the construction of generalized DFTs

Polaritonic Hofstadter butterfly and cavity control of the quantized Hall conductance

In a previous work [Rokaj et al., Phys. Rev. Lett. 123, 047202 (2019)] a translationally invariant framework called quantum-electrodynamical Bloch (QED-Bloch) theory was introduced for the description of periodic materials in homogeneous magnetic fields and strongly coupled to the quantized photon field in the optical limit. For such systems, we show that QED-Bloch theory predicts the existence of fractal polaritonic spectra as a function of the cavity coupling strength. In addition, for the energy spectrum as a function of the relative magnetic flux we find that a terahertz cavity can modify the standard Hofstadter butterfly. In the limit of no quantized photon field, QED-Bloch theory captures the well-known fractal spectrum of the Hofstadter butterfly and can be used for the description of two-dimensional materials in strong magnetic fields, which are of great experimental interest. As a further application, we consider Landau levels under cavity confinement and show that the cavity alters the quantized Hall conductance and that the Hall plateaus are modified as σxy=e2ν/h(1+η2) by the light-matter coupling η. Most of the aforementioned phenomena should be experimentally accessible, and corresponding implications are discussed

Force balance approach for advanced approximations in density functional theories

We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead, it is based on equations of motion of current quantities (force balance equations) and is feasible both in the ground-state and the time-dependent settings. This avoids, besides differentiability and causality issues, the optimized-effective-potential procedure of orbital-dependent functionals. We provide straightforward exchange-type approximations for different density functional theories that for a homogeneous system and no external vector potential reduce to the exchange-only local-density and Slater Xα approximations

Exchange energies with forces in density-functional theory

We propose exchanging the energy functionals in DFT with physically equivalent exact force expressions as a promising route towards efficient yet accurate approximations to the exchange-correlation potential. In analogy to the usual energy-based procedure, we split the force difference between the interacting and auxiliary system into a Hartree, an exchange and a correlation force. The corresponding potentials are obtained by solving a Poisson equation. The explicit expression of the exchange potential overcomes conceptual issues of previous force-based approaches and compares well with the numerically more involved optimized effective-potential method

A new approach to quantum backflow

We derive some rigorous results concerning the backflow operator introduced by Bracken and Melloy. We show that it is linear bounded, self adjoint, and not compact. Thus the question is underlined whether the backflow constant is an eigenvalue of the backflow operator. From the position representation of the backflow operator we obtain a more efficient method to determine the backflow constant. Finally, detailed position probability flow properties of a numerical approximation to the (perhaps improper) wave function of maximal backflow are displayed.Comment: 12 pages, 8 figure

On the existence of effective potentials in time-dependent density functional theory

We investigate the existence and properties of effective potentials in time-dependent density functional theory. We outline conditions for a general solution of the corresponding Sturm-Liouville boundary value problems. We define the set of potentials and v-representable densities, give a proof of existence of the effective potentials under certain restrictions, and show the set of v-representable densities to be independent of the interaction.Comment: 13 page

Density-potential mappings in quantum dynamics

In a recent letter [Europhys. Lett. 95, 13001 (2011)] the question of whether the density of a time-dependent quantum system determines its external potential was reformulated as a fixed point problem. This idea was used to generalize the existence and uniqueness theorems underlying time-dependent density functional theory. In this work we extend this proof to allow for more general norms and provide a numerical implementation of the fixed-point iteration scheme. We focus on the one-dimensional case as it allows for a more in-depth analysis using singular Sturm-Liouville theory and at the same time provides an easy visualization of the numerical applications in space and time. We give an explicit relation between the boundary conditions on the density and the convergence properties of the fixed-point procedure via the spectral properties of the associated Sturm-Liouville operator. We show precisely under which conditions discrete and continuous spectra arise and give explicit examples. These conditions are then used to show that in the most physically relevant cases the fixed point procedure converges. This is further demonstrated with an example.Comment: 20 pages, 8 figures, 3 table