Consequences of local gauge symmetry in empirical tight-binding theory

A method for incorporating electromagnetic fields into empirical tight-binding theory is derived from the principle of local gauge symmetry. Gauge invariance is shown to be incompatible with empirical tight-binding theory unless a representation exists in which the coordinate operator is diagonal. The present approach takes this basis as fundamental and uses group theory to construct symmetrized linear combinations of discrete coordinate eigenkets. This produces orthogonal atomic-like "orbitals" that may be used as a tight-binding basis. The coordinate matrix in the latter basis includes intra-atomic matrix elements between different orbitals on the same atom. Lattice gauge theory is then used to define discrete electromagnetic fields and their interaction with electrons. Local gauge symmetry is shown to impose strong restrictions limiting the range of the Hamiltonian in the coordinate basis. The theory is applied to the semiconductors Ge and Si, for which it is shown that a basis of 15 orbitals per atom provides a satisfactory description of the valence bands and the lowest conduction bands. Calculations of the dielectric function demonstrate that this model yields an accurate joint density of states, but underestimates the oscillator strength by about 20% in comparison to a nonlocal empirical pseudopotential calculation.Comment: 23 pages, 7 figures, RevTeX4; submitted to Phys. Rev.

Weak Secrecy in the Multi-Way Untrusted Relay Channel with Compute-and-Forward

We investigate the problem of secure communications in a Gaussian multi-way relay channel applying the compute-and-forward scheme using nested lattice codes. All nodes employ half-duplex operation and can exchange confidential messages only via an untrusted relay. The relay is assumed to be honest but curious, i.e., an eavesdropper that conforms to the system rules and applies the intended relaying scheme. We start with the general case of the single-input multiple-output (SIMO) L-user multi-way relay channel and provide an achievable secrecy rate region under a weak secrecy criterion. We show that the securely achievable sum rate is equivalent to the difference between the computation rate and the multiple access channel (MAC) capacity. Particularly, we show that all nodes must encode their messages such that the common computation rate tuple falls outside the MAC capacity region of the relay. We provide results for the single-input single-output (SISO) and the multiple-input single-input (MISO) L-user multi-way relay channel as well as the two-way relay channel. We discuss these results and show the dependency between channel realization and achievable secrecy rate. We further compare our result to available results in the literature for different schemes and show that the proposed scheme operates close to the compute-and-forward rate without secrecy.Comment: submitted to JSAC Special Issue on Fundamental Approaches to Network Coding in Wireless Communication System

Thermodynamics of Thermoelectric Phenomena and Applications

Fifty years ago, the optimization of thermoelectric devices was analyzed by considering the relation between optimal performances and local entropy production. Entropy is produced by the irreversible processes in thermoelectric devices. If these processes could be eliminated, entropy production would be reduced to zero, and the limiting Carnot efficiency or coefficient of performance would be obtained. In the present review, we start with some fundamental thermodynamic considerations relevant for thermoelectrics. Based on a historical overview, we reconsider the interrelation between optimal performances and local entropy production by using the compatibility approach together with the thermodynamic arguments. Using the relative current density and the thermoelectric potential, we show that minimum entropy production can be obtained when the thermoelectric potential is a specific, optimal value

The hiphive package for the extraction of high-order force constants by machine learning

The efficient extraction of force constants (FCs) is crucial for the analysis of many thermodynamic materials properties. Approaches based on the systematic enumeration of finite differences scale poorly with system size and can rarely extend beyond third order when input data is obtained from first-principles calculations. Methods based on parameter fitting in the spirit of interatomic potentials, on the other hand, can extract FC parameters from semi-random configurations of high information density and advanced regularized regression methods can recover physical solutions from a limited amount of data. Here, we present the hiPhive Python package, that enables the construction of force constant models up to arbitrary order. hiPhive exploits crystal symmetries to reduce the number of free parameters and then employs advanced machine learning algorithms to extract the force constants. Depending on the problem at hand both over and underdetermined systems are handled efficiently. The FCs can be subsequently analyzed directly and or be used to carry out e.g., molecular dynamics simulations. The utility of this approach is demonstrated via several examples including ideal and defective monolayers of MoS$_2$ as well as bulk nickel

Automated computation of materials properties

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis techniques, underlying property trends can be identified, facilitating the formulation of new design rules. Such methods require large sets of consistently generated, programmatically accessible materials data. Computational materials design frameworks using standardized parameter sets are the ideal tools for producing such data. This work reviews the state-of-the-art in computational materials design, with a focus on these automated $\textit{ab-initio}$ frameworks. Features such as structural prototyping and automated error correction that enable rapid generation of large datasets are discussed, and the way in which integrated workflows can simplify the calculation of complex properties, such as thermal conductivity and mechanical stability, is demonstrated. The organization of large datasets composed of $\textit{ab-initio}$ calculations, and the tools that render them programmatically accessible for use in statistical learning applications, are also described. Finally, recent advances in leveraging existing data to predict novel functional materials, such as entropy stabilized ceramics, bulk metallic glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo

Symmetry-based Indicators of Band Topology in the 230 Space Groups

The interplay between symmetry and topology leads to a rich variety of electronic topological phases, protecting states such as the topological insulators and Dirac semimetals. Previous results, like the Fu-Kane parity criterion for inversion-symmetric topological insulators, demonstrate that symmetry labels can sometimes unambiguously indicate underlying band topology. Here we develop a systematic approach to expose all such symmetry-based indicators of band topology in all the 230 space groups. This is achieved by first developing an efficient way to represent band structures in terms of elementary basis states, and then isolating the topological ones by removing the subset of atomic insulators, defined by the existence of localized symmetric Wannier functions. Aside from encompassing all earlier results on such indicators, including in particular the notion of filling-enforced quantum band insulators, our theory identifies symmetry settings with previously hidden forms of band topology, and can be applied to the search for topological materials.Comment: 9+21 pages; (2+1) figures, (4+20) tables; v2: references added; title changed; results for quasi-2D and 1D systems adde

Hard-core bosons in phase diagrams of 2D Lattice Gauge Theories and Bosonization of Dirac Fermions

Hard-core bosons are versatile and useful in describing several physical systems due to their one-to-one mapping with spin-1/2 operators. We propose two frameworks where hard-core boson mapping not only reduces the complexity of the original problem, but also captures important features of the physics of the original system that would have implied high-computational procedures with not much profound insight in the mechanisms behind its behavior. The first case study comprising part i is an approach to the description of the phases 2D Lattice Gauge Theories, the Quantum 6-Vertex Model and the Quantum Dimer Model using one fluctuating electric string as an 1D precursor of the whole 2D systems[HAMS19]. Both models and consequently the string are described by the Rokhsar-Kivelson Hamiltonian with parameter v measuring the competition of potential versus kinetic terms. The string can be mapped one-to-one onto a 1D system of hard-core bosons that can be solved exactly for the Quantum 6-Vertex Model, and offers footprints of the phase diagram of the Quantum Dimer Model in the region close to the Rokhsar-Kivelson point v = 1, especially when |v| ≤ 1. The second case study we have discussed in part ii is an extension of higher-dimensional bosonization techniques in Landau Fermi liquids to the case of nodal semimetals where the Fermi surface shrinks to a point, so the description of particle-hole interactions as fluctuations of the Fermi surface is not available [MS20]. Additionaly, we focus our analysis on the Q = 0 sector where the electron and the hole have opposite momenta ±k, so they are mapped into a hard-core boson located at a site k in the reciprocal lattice. To test our extension we calculate nonperturbative corrections to the optical conductivity of 2D Dirac fermions with electron-electron interactins described as a Coulomb potential, obtaining results consistent to the literature and the experimental reports where corrections are small even in strong coupling regimes. Part iii discusses further ideas derived from parts i and ii, including a brief discussion on addressing the weak coupling instability in bilayer graphene using the bosonization extension that offers a picture of hard-core bosons describing Q = 0 excitons that undergo a Bose-Einstein condensation resulting in a ground state adiabatically disconnected from the noninteracting case.:1 Introduction 1 1.1 Quantum link models and fluctuating electric strings 2 1.2 Bosonization of Particle-hole excitations in 2D Dirac fermions 7 1.3 Structure of the document 11 i. Quantum link models and fluctuating electric strings 2. A Brief Introduction to Lattice Gauge Theories 15 2.1 Continuous formulation of U(1) gauge theories 15 2.1.1 Gauge field equations 16 2.1.2 Gauss’ law as generator of the gauge transformations 18 2.2 U(1) gauge theories on a lattice 19 2.2.1 Gauge field Hamiltonian 20 2.2.2 Cylindrical algebra from LGT 20 2.2.3 Generator of gauge transformations 21 2.3 Abelian Quantum Link Model 22 2.3.1 Quantum Link Models (QLMs) with S = 1 / 2 23 2.3.2 ’t Hooft operators and winding number sectors 24 2.3.3 Construction of the QLM Hamiltonian 26 2.4 Conclusions 28 3. Electric string in Q6VM as a XXZ chain 29 3.1 Realization of the Q6VM in the S = 1 / 2 QLM 31 3.2 Mapping the electric string to the XXZ chain 32 3.3 Phases of the electric string from the XXZ chain 33 3.3.1 v > 1: FM insulator 34 3.3.2 v = 1: RK point 36 3.3.3 −1 < v < 1: Gapless phase 36 3.3.4 v ≤ −1: KT transition and AFM insulator 37 3.4 Numerical approach: Drude Weight and system size effects 38 3.5 Summary and Discussion 40 4. Electric line in the QDM as a hard-core boson two-leg ladder 41 4.1 Realization of the QDM in the S = 1/ 2 QLM 42 4.2 Construction of an electric string in the QDM 43 4.3 Mapping the electric string in QDM to a two-leg ladder 45 4.3.1 QLM in a triangular lattice 45 4.3.2 From the triangular lattice to the two-leg ladder 45 4.3.3 Construction of the 1D bosonic Hamiltonian 46 4.4 Phases of the electric string from the bosonic two-leg ladder 48 4.4.1 Left Hand Side (LHS) of the Rokhsar-Kivelson (RK) point: Charge Density Wave (CDW) states 48 4.4.2 Right Hand Side (RHS) of the RK point: phase-separated states 50 4.5 Numerical approach: Drude Weight and system size effects 51 4.6 Summary and Discussion 52 ii Bosonization of particle-hole excitations in 2D Dirac fermions 5 Graphene in a nutshell 57 5.1 Origin of the hexagonal structure 57 5.1.1 Hybrid orbitals in C 58 5.1.2 Honeycomb lattice 60 5.2 Tight-binding approach 61 5.2.1 Hopping and overlapping matrices in Nearest Neighbor (NN) approximation 62 5.2.2 Dispersion relation for π electrons 62 5.3 Effective 2D Dirac Fermion Hamiltonian 64 5.4 Electron-electron interactions 65 6 Bosonization of the Q = 0 continuum of Dirac Fermions 67 6.1 Effective Hamiltonian and Hilbert space 69 6.2 Effective Heisenberg Hamiltonian 70 6.3 Quadratic Bosonic Hamiltonian 71 6.4 Connection to diagramatic perturbation theory 73 6.5 Parametrization of the reciprocal space 74 6.5.1 Coordinate transformation 74 6.5.2 Polar parametrization 75 6.5.3 Angular momentum channels 75 6.6 Discussion and Summary 76 7 Non-perturbative corrections to the Optical Conductivity of 2D Dirac Fermions 77 7.1 Optical Conductivity 79 7.1.1 Bosonized current operator and susceptibility 79 7.1.2 Susceptibility in terms of the eigenstates 80 7.1.3 Regularization of the Lehman representation 81 7.2 Numerical approach: IR regularization and system size effects 82 7.2.1 Discretization size dependence 82 7.2.2 Dependence on the IR cutoff 83 7.2.3 Comparison of numerical results with corrections from first order perturbation theory 84 7.2.4 Optical conductivity for several coupling constants 85 7.3 Discussion and Summary 86 iii Weak coupling instability, New Perspectives & Conclusions 8 Weak coupling instability in bilayer graphene from a bosonization picture 91 8.1 Band structure of Bernal-stacked bilayer graphene 92 8.2 Generalization of the effective Hamiltonian of graphene 93 8.2.1 Density of states in monolayer and bilayer graphene 94 8.2.2 Projection onto Q = 0 sector and effective Heisenberg pseudospin Hamiltonian 95 8.2.3 Zeeman vortex coordinates and HCB operators 95 8.2.4 Bogoliubov-Valatin basis 97 8.3 Interaction potentials 97 8.4 BCS instability in pseudospin picture 99 8.5 Numerical procedure 101 8.5.1 Numerical BCS instability 101 8.5.2 Functional form of the instability 101 8.5.3 Comparison to the instability from BCS theory 105 8.6 Conclusions 105 9 Conclusions 107 iv Appendices A. Yang & Yang’s expressions of ground state energy of XXZ Chain using Bethe Ansatz 115 A.1 Bethe Ansatz 115 A.2 Explicit formulas for f ( ∆, 0 ) 116 B. Kadanoff-Baym (KB) self-consistent Hartree-Fock (SCHF) approximation 119 B.1 Details of connection to perturbation theory 119 B.1.1 Bare and dressed fermion propagators 119 B.1.2 Bethe-Salpeter ladder 120 B.1.3 Particle-hole propagator and comparison to HP boson propagator 121 C, Optical Conductivity from Pseudospin precession 123 C.1 Minimal coupling and band (electron-hole) basis 123 C.2 Equations of motion of charge and pseudospin densities 124 C.3 Optical Conductivity from Fermi-Dirac distributions at finite temperature 124 D. Momentum space reparametrization 127 D.1 General coordinate transformations on the continuum limit 127 D.2 Polar re-discretization 129 D.3 Angular momentum channels 130 D.4 Selection of the radial parametrization 130 Bibliography 13

Unconventional Fusion and Braiding of Topological Defects in a Lattice Model

We demonstrate the semiclassical nature of symmetry twist defects that differ from quantum deconfined anyons in a true topological phase by examining non-abelian crystalline defects in an abelian lattice model. An underlying non-dynamical ungauged S3-symmetry labels the quasi-extensive defects by group elements and gives rise to order dependent fusion. A central subgroup of local Wilson observables distinguishes defect-anyon composites by species, which can mutate through abelian anyon tunneling by tuning local defect phase parameters. We compute a complete consistent set of primitive basis transformations, or F-symbols, and study braiding and exchange between commuting defects. This suggests a modified spin-statistics theorem for defects and non-modular group structures unitarily represented by the braiding S and exchange T matrices. Non-abelian braiding operations in a closed system represent the sphere braid group projectively by a non-trivial central extension that relates the underlying symmetry.Comment: 44 pages, 43 figure