Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-the renormalized ALDA and electron gas kernels

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set of model exchange-correlation kernels originally derived for the homogeneous electron gas (HEG), including the recently-introduced renormalized adiabatic local-density approximation (rALDA) and also kernels which (a) satisfy known exact limits of the HEG, (b) carry a frequency dependence or (c) display a 1/$k^2$ divergence for small wavevectors. After generalizing the kernels to inhomogeneous systems through a reciprocal-space averaging procedure, we calculate the lattice constants and bulk moduli of a test set of 10 solids consisting of tetrahedrally-bonded semiconductors (C, Si, SiC), ionic compounds (MgO, LiCl, LiF) and metals (Al, Na, Cu, Pd). We also consider the atomization energy of the H$_2$ molecule. We compare the results calculated with different kernels to those obtained from the random-phase approximation (RPA) and to experimental measurements. We demonstrate that the model kernels correct the RPA's tendency to overestimate the magnitude of the correlation energy whilst maintaining a high-accuracy description of structural properties.Comment: 41 pages, 7 figure

Simple vertex correction improves GW band energies of bulk and two-dimensional crystals

The GW self-energy method has long been recognized as the gold standard for quasiparticle (QP) calculations of solids in spite of the fact that the neglect of vertex corrections and the use of a DFT starting point lacks rigorous justification. In this work we remedy this situation by including a simple vertex correction that is consistent with an LDA starting point. We analyse the effect of the self-energy by splitting it into a short-range and long-range term which are shown to govern respectively the center and size of the band gap. The vertex mainly improves the short-range correlations and therefore has a small effect on the band gap, while it shifts the band gap center up in energy by around 0.5 eV in good agreement with experiments. Our analysis also explains how the relative importance of short- and long-range interactions in structures of different dimensionality is reflected in their QP energies. Inclusion of the vertex comes at practically no extra computational cost and even improves the basis set convergence compared to GW. The method thus provides an efficient and rigorous improvement over the GW approximation and sets a new standard for quasiparticle calculations of solids

Probing one-dimensional quantum systems through their entanglement structure

Full knowledge of the entanglement properties of quantum systems can be used to identify different phases in condensed matter. Quantum correlations serve as a fingerprint for universal behaviours, leading to the discovery of new phases and new tools for probing them. In this thesis we use quantum correlations, as witnessed by the entanglement spectrum of a bipartitioned state, to probe the phases and behaviours of various one-dimensional quantum systems. In an era when novel quantum technologies are at the forefront of research it is important to find new models and new methods that may be applicable to the field. This thesis is a composition of two main works. The first is a study of a topological phase with non-local couplings, where we find that protected midgap states are split from zero energy whilst retaining their topological properties. The second aims to quantify the applicability of a known approximate method through the optimality of its entanglement spectrum. We determine bounds that confirm regions of applicability and suggest a new model that is by construction always optimal

First steps in synthetic guarded domain theory: step-indexing in the topos of trees

We present the topos S of trees as a model of guarded recursion. We study the internal dependently-typed higher-order logic of S and show that S models two modal operators, on predicates and types, which serve as guards in recursive definitions of terms, predicates, and types. In particular, we show how to solve recursive type equations involving dependent types. We propose that the internal logic of S provides the right setting for the synthetic construction of abstract versions of step-indexed models of programming languages and program logics. As an example, we show how to construct a model of a programming language with higher-order store and recursive types entirely inside the internal logic of S. Moreover, we give an axiomatic categorical treatment of models of synthetic guarded domain theory and prove that, for any complete Heyting algebra A with a well-founded basis, the topos of sheaves over A forms a model of synthetic guarded domain theory, generalizing the results for S

Computed poststenotic flow instabilities correlate phenotypically with vibrations measured using laser Doppler vibrometry : perspectives for a promising in vivo device for early detection of moderate and severe carotid stenosis

Early detection of asymptomatic carotid stenosis is crucial for treatment planning in the prevention of ischemic stroke. Auscultation, the current first-line screening methodology, comes with severe limitations that create urge for novel and robust techniques. Laser Doppler vibrometer (LDV) is a promising tool for inferring carotid stenosis by measuring stenosis-induced vibrations. The goal of the current study was to evaluate the feasibility of LDV for carotid stenosis detection. LDV measurements on a carotid phantom were used to validate our previously verified high-resolution computational fluid dynamics methodology, which was used to evaluate the impact of flowrate, flow split, and stenosis severity on the poststenotic intensity of flow instabilities (IFI). We evaluated sensitivity, specificity, and accuracy of using IFI for stenoses detection. Linear regression analyses showed that computationally derived pressure fluctuations correlated (R2 = 0.98) with LDV measurements of stenosis-induced vibrations. The flowrate of stenosed vessels correlated (R2 = 0.90) with the presence of poststenotic instabilities. Receiver operating characteristic analyses of power spectra revealed that the most relevant frequency bands for the detection of moderate (56–76%) and severe (86–96%) stenoses were 80–200 Hz and 0–40 Hz, respectively. Moderate stenosis was identified with sensitivity and specificity of 90%; values decreased to 70% for severe stenosis. The use of LDV as screening tool for asymptomatic stenosis can potentially provide improved accuracy of current screening methodologies for early detection. The applicability of this promising device for mass screening is currently being evaluated clinically

Hubbard U-corrected Hamiltonians for non-self-consistent random-phase approximation total energy calculations : a study of ZnS, TiO2, and NiO

In non-self-consistent calculations of the total energy within the random-phase approximation (RPA) for electronic correlation, it is necessary to choose a single-particle Hamiltonian whose solutions are used to construct the electronic density and noninteracting response function. Here we investigate the effect of including a Hubbard-U term in this single-particle Hamiltonian, to better describe the on-site correlation of 3d electrons in the transition metal compounds ZnS, TiO2, and NiO. We find that the RPA lattice constants are essentially independent of U, despite large changes in the underlying electronic structure. We further demonstrate that the non-self-consistent RPA total energies of these materials have minima at nonzero U. Our RPA calculations find the rutile phase of TiO2 to be more stable than anatase independent of U, a result which is consistent with experiments and qualitatively different from that found from calculations employing U-corrected (semi)local functionals. However we also find that the +U term cannot be used to correct the RPA's poor description of the heat of formation of NiO