Investigation of two-frequency Paul traps for antihydrogen production

Radio-frequency (rf) Paul traps operated with multifrequency rf trapping potentials provide the ability to independently confine charged particle species with widely different charge-to-mass ratios. In particular, these traps may find use in the field of antihydrogen recombination, allowing antiproton and positron clouds to be trapped and confined in the same volume without the use of large superconducting magnets. We explore the stability regions of two-frequency Paul traps and perform numerical simulations of small, multispecies charged-particle mixtures that indicate the promise of these traps for antihydrogen recombination.Comment: 11 pages, 10 figure

Ab initio Pseudopotential Plane-wave Calculations of the Electronic Structure of YBa_2Cu_3O_7

We present an ab initio pseudopotential local density functional calculation for stoichiometric high-Tc cuprate YBa_2Cu_3O_7 using the plane-wave basis set. We have overcome well-known difficulties in applying pseudopotential methods to first-row elements, transition metals, and rare-earth materials by carefully generating norm-conserving pseudopotentials with excellent transferability and employing an extremely efficient iterative diagonalization scheme optimized for our purpose. The self-consistent band structures, the total and site-projected densities of states, the partial charges and their symmetry-decompositions, and some characteristic charge densities near E_f are presented. We compare our results with various existing (F)LAPW and (F)LMTO calculations and establish that the ab initio pseudopotential method is competitive with other methods in studying the electronic structure of such complicated materials as high-Tc cuprates. [8 postscript files in uuencoded compressed form]Comment: 14 pages, RevTeX v3.0, 8 figures (appended in postscript file), SNUTP 94-8

Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures

We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using arguments based on Group Representation Theory, we rigorously demonstrate that the Kohn-Sham eigenvalue problem for such systems can be reduced to a fundamental domain (or cyclic unit cell) augmented with cyclic-Bloch boundary conditions. Analogously, the equations of electrostatics appearing in Kohn-Sham theory can be reduced to the fundamental domain augmented with cyclic boundary conditions. By making use of this symmetry cell reduction, we show that the electronic ground-state energy and the Hellmann-Feynman forces on the atoms can be calculated using quantities defined over the fundamental domain. We develop a symmetry-adapted finite-difference discretization scheme to obtain a fully functional numerical realization of the proposed approach. We verify that our formulation and implementation of Cyclic DFT is both accurate and efficient through selected examples. The connection of cyclic symmetries with uniform bending deformations provides an elegant route to the ab-initio study of bending in nanostructures using Cyclic DFT. As a demonstration of this capability, we simulate the uniform bending of a silicene nanoribbon and obtain its energy-curvature relationship from first principles. A self-consistent ab-initio simulation of this nature is unprecedented and well outside the scope of any other systematic first principles method in existence. Our simulations reveal that the bending stiffness of the silicene nanoribbon is intermediate between that of graphene and molybdenum disulphide. We describe several future avenues and applications of Cyclic DFT, including its extension to the study of non-uniform bending deformations and its possible use in the study of the nanoscale flexoelectric effect.Comment: Version 3 of the manuscript, Accepted for publication in Journal of the Mechanics and Physics of Solids, http://www.sciencedirect.com/science/article/pii/S002250961630368

A novel multigrid method for electronic structure calculations

A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid solver for the Schroedinger equation. Our choice is the Rayleigh quotient multigrid method (RQMG), which applies directly to the minimization of the Rayleigh quotient on the finest level. Very coarse correction grids can be used, because there is no need to be able to represent the states on the coarse levels. The RQMG method is generalized for the simultaneous solution of all the states of the system using a penalty functional to keep the states orthogonal. The performance of the scheme is demonstrated by applying it in a few molecular and solid-state systems described by non-local norm-conserving pseudopotentials.Comment: 9 pages, 3 figure

Modes of Oscillation in Radiofrequency Paul Traps

We examine the time-dependent dynamics of ion crystals in radiofrequency traps. The problem of stable trapping of general three-dimensional crystals is considered and the validity of the pseudopotential approximation is discussed. We derive analytically the micromotion amplitude of the ions, rigorously proving well-known experimental observations. We use a method of infinite determinants to find the modes which diagonalize the linearized time-dependent dynamical problem. This allows obtaining explicitly the ('Floquet-Lyapunov') transformation to coordinates of decoupled linear oscillators. We demonstrate the utility of the method by analyzing the modes of a small `peculiar' crystal in a linear Paul trap. The calculations can be readily generalized to multispecies ion crystals in general multipole traps, and time-dependent quantum wavefunctions of ion oscillations in such traps can be obtained.Comment: 24 pages, 3 figures, v2 adds citations and small correction

Non-Abelian Fractional Chern Insulators from Long-Range Interactions

The recent theoretical discovery of fractional Chern insulators (FCIs) has provided an important new way to realize topologically ordered states in lattice models. In earlier works, on-site and nearest neighbor Hubbard-like interactions have been used extensively to stabilize Abelian FCIs in systems with nearly flat, topologically nontrivial bands. However, attempts to use two-body interactions to stabilize non-Abelian FCIs, where the ground state in the presence of impurities can be massively degenerate and manipulated through anyon braiding, have proven very difficult in uniform lattice systems. Here, we study the remarkable effect of long-range interactions in a lattice model that possesses an exactly flat lowest band with a unit Chern number. When spinless bosons with two-body long-range interactions partially fill the lowest Chern band, we find convincing evidence of gapped, bosonic Read-Rezayi (RR) phases with non-Abelian anyon statistics. We characterize these states through studying topological degeneracies, the overlap between the ground states of two-body interactions and the exact RR ground states of three- and four-body interactions, and state counting in the particle-cut entanglement spectrum. Moreover, we demonstrate how an approximate lattice form of Haldane's pseudopotentials, analogous to that in the continuum, can be used as an efficient guiding principle in the search for lattice models with stable non-Abelian phases.Comment: 12 pages, 7 figures. As publishe

Topological Flat Band Models and Fractional Chern Insulators

Topological insulators and their intriguing edge states can be understood in a single-particle picture and can as such be exhaustively classified. Interactions significantly complicate this picture and can lead to entirely new insulating phases, with an altogether much richer and less explored phenomenology. Most saliently, lattice generalizations of fractional quantum Hall states, dubbed fractional Chern insulators, have recently been predicted to be stabilized by interactions within nearly dispersionless bands with non-zero Chern number, $C$. Contrary to their continuum analogues, these states do not require an external magnetic field and may potentially persist even at room temperature, which make these systems very attractive for possible applications such as topological quantum computation. This review recapitulates the basics of tight-binding models hosting nearly flat bands with non-trivial topology, $C\neq 0$, and summarizes the present understanding of interactions and strongly correlated phases within these bands. Emphasis is made on microscopic models, highlighting the analogy with continuum Landau level physics, as well as qualitatively new, lattice specific, aspects including Berry curvature fluctuations, competing instabilities as well as novel collective states of matter emerging in bands with $|C|>1$. Possible experimental realizations, including oxide interfaces and cold atom implementations as well as generalizations to flat bands characterized by other topological invariants are also discussed.Comment: Invited review. 46 pages, many illustrations and references. V2: final version with minor improvements and added reference