Materials Design using Correlated Oxides: Optical Properties of Vanadium Dioxide

Materials with strong electronic Coulomb interactions play an increasing role in modern materials applications. "Thermochromic" systems, which exhibit thermally induced changes in their optical response, provide a particularly interesting case. The optical switching associated with the metal-insulator transition of vanadium dioxide (VO2), for example, has been proposed for use in "intelligent" windows, which selectively filter radiative heat in hot weather conditions. In this work, we develop the theoretical tools for describing such a behavior. Using a novel scheme for the calculation of the optical conductivity of correlated materials, we obtain quantitative agreement with experiments for both phases of VO2. On the example of an optimized energy-saving window setup, we further demonstrate that theoretical materials design has now come into reach, even for the particularly challenging class of correlated electron systems.Comment: 4+x pages, 2 figure

Book Reviews

The Variational Auto-Encoder (VAE) is one of the most used unsupervised machine learning models. But although the default choice of a Gaussian distribution for both the prior and posterior represents a mathematically convenient distribution often leading to competitive results, we show that this parameterization fails to model data with a latent hyperspherical structure. To address this issue we propose using a von Mises-Fisher (vMF) distribution instead, leading to a hyperspherical latent space. Through a series of experiments we show how such a hyperspherical VAE, or $\mathcal{S}$-VAE, is more suitable for capturing data with a hyperspherical latent structure, while outperforming a normal, $\mathcal{N}$-VAE, in low dimensions on other data types.Comment: GitHub repository: http://github.com/nicola-decao/s-vae-tf, Blogpost: https://nicola-decao.github.io/s-va

Effective band-structure in the insulating phase versus strong dynamical correlations in metallic VO2

Using a general analytical continuation scheme for cluster dynamical mean field calculations, we analyze real-frequency self-energies, momentum-resolved spectral functions, and one-particle excitations of the metallic and insulating phases of VO2. While for the former dynamical correlations and lifetime effects prevent a description in terms of quasi-particles, the excitations of the latter allow for an effective band-structure. We construct an orbital-dependent, but static one-particle potential that reproduces the full many-body spectrum. Yet, the ground state is well beyond a static one-particle description. The emerging picture gives a non-trivial answer to the decade-old question of the nature of the insulator, which we characterize as a ``many-body Peierls'' state.Comment: 5 pages, 4 color figure

On almost randomizing channels with a short Kraus decomposition

For large d, we study quantum channels on C^d obtained by selecting randomly N independent Kraus operators according to a probability measure mu on the unitary group U(d). When mu is the Haar measure, we show that for N>d/epsilon^2$, such a channel is epsilon-randomizing with high probability, which means that it maps every state within distance epsilon/d (in operator norm) of the maximally mixed state. This slightly improves on a result by Hayden, Leung, Shor and Winter by optimizing their discretization argument. Moreover, for general mu, we obtain a epsilon-randomizing channel provided N > d (\log d)^6/epsilon^2$. For d=2^k (k qubits), this includes Kraus operators obtained by tensoring k random Pauli matrices. The proof uses recent results on empirical processes in Banach spaces.Comment: We added some background on geometry of Banach space