Nonperturbative Quantum Physics from Low-Order Perturbation Theory

The Stark effect in hydrogen and the cubic anharmonic oscillator furnish examples of quantum systems where the perturbation results in a certain ionization probability by tunneling processes. Accordingly, the perturbed ground-state energy is shifted and broadened, thus acquiring an imaginary part which is considered to be a paradigm of nonperturbative behavior. Here we demonstrate how the low order coefficients of a divergent perturbation series can be used to obtain excellent approximations to both real and imaginary parts of the perturbed ground state eigenenergy. The key is to use analytic continuation functions with a built in analytic structure within the complex plane of the coupling constant, which is tailored by means of Bender-Wu dispersion relations. In the examples discussed the analytic continuation functions are Gauss hypergeometric functions, which take as input fourth order perturbation theory and return excellent approximations to the complex perturbed eigenvalue. These functions are Borel-consistent and dramatically outperform widely used Pad\'e and Borel-Pad\'e approaches, even for rather large values of the coupling constant.Comment: 5 pages, 3 figures, PDFLaTe

Optical second harmonic generation from Wannier excitons

Excitonic effects in the linear optical response of semiconductors are well-known and the subject of countless experimental and theoretical studies. For the technologically important second order nonlinear response, however, description of excitonic effects has proved to be difficult. In this work, a simplified three-band Wannier exciton model of cubic semiconductors is applied and a closed form expression for the complex second harmonic response function including broadening is derived. Our calculated spectra are found to be in excellent agreement with the measured response near the band edge. In addition, a very substantial enhancement of the nonlinear response is predicted for the transparency region

A library of ab initio Raman spectra for automated identification of 2D materials

Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within third-order perturbation theory employing a localized atomic orbital basis set. The method is used to obtain the Raman spectra of 733 different monolayers selected from the computational 2D materials database (C2DB). We benchmark the computational scheme against available experimental data for 15 known monolayers. Furthermore, we propose an automatic procedure for identifying a material based on an input experimental Raman spectrum and illustrate it for the cases of MoS$_2$ (H-phase) and WTe$_2$ (T$^\prime$-phase). The Raman spectra of all materials at different excitation frequencies and polarization configurations are freely available from the C2DB. Our comprehensive and easily accessible library of \textit{ab initio} Raman spectra should be valuable for both theoreticians and experimentalists in the field of 2D materialsComment: 17 pages, 7 figure

Conditional expectations associated with quantum states

An extension of the conditional expectations (those under a given subalgebra of events and not the simple ones under a single event) from the classical to the quantum case is presented. In the classical case, the conditional expectations always exist; in the quantum case, however, they exist only if a certain weak compatibility criterion is satisfied. This compatibility criterion was introduced among others in a recent paper by the author. Then, state-independent conditional expectations and quantum Markov processes are studied. A classical Markov process is a probability measure, together with a system of random variables, satisfying the Markov property and can equivalently be described by a system of Markovian kernels (often forming a semigroup). This equivalence is partly extended to quantum probabilities. It is shown that a dynamical (semi)group can be derived from a given system of quantum observables satisfying the Markov property, and the group generators are studied. The results are presented in the framework of Jordan operator algebras, and a very general type of observables (including the usual real-valued observables or self-adjoint operators) is considered.Comment: 10 pages, the original publication is available at http://www.aip.or

Inducing spin-dependent tunneling to probe magnetic correlations in optical lattices

We suggest a simple experimental method for probing antiferromagnetic spin correlations of two-component Fermi gases in optical lattices. The method relies on a spin selective Raman transition to excite atoms of one spin species to their first excited vibrational mode where the tunneling is large. The resulting difference in the tunneling dynamics of the two spin species can then be exploited, to reveal the spin correlations by measuring the number of doubly occupied lattice sites at a later time. We perform quantum Monte Carlo simulations of the spin system and solve the optical lattice dynamics numerically to show how the timed probe can be used to identify antiferromagnetic spin correlations in optical lattices.Comment: 5 pages, 5 figure

DFT study of graphene antidot lattices: The roles of geometry relaxation and spin

Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses the urgency of a thorough understanding of their electronic properties. In this work we perform calculations of the band structure for various hydrogen-passivated hole geometries using both spin-polarized density functional theory (DFT) and DFT based tight-binding (DFTB) and address the importance of relaxation of the structures using either method or a combination thereof. We find from DFT that all structures investigated have band gaps ranging from 0.2 eV to 1.5 eV. Band gap sizes and general trends are well captured by DFTB with band gaps agreeing within about 0.2 eV even for very small structures. A combination of the two methods is found to offer a good trade-off between computational cost and accuracy. Both methods predict non-degenerate midgap states for certain antidot hole symmetries. The inclusion of spin results in a spin-splitting of these states as well as magnetic moments obeying the Lieb theorem. The local spin texture of both magnetic and non-magnetic symmetries is addressed

Bose Einstein condensation on inhomogeneous amenable graphs

We investigate the Bose-Einstein Condensation on nonhomogeneous amenable networks for the model describing arrays of Josephson junctions. The resulting topological model, whose Hamiltonian is the pure hopping one given by the opposite of the adjacency operator, has also a mathematical interest in itself. We show that for the nonhomogeneous networks like the comb graphs, particles condensate in momentum and configuration space as well. In this case different properties of the network, of geometric and probabilistic nature, such as the volume growth, the shape of the ground state, and the transience, all play a role in the condensation phenomena. The situation is quite different for homogeneous networks where just one of these parameters, e.g. the volume growth, is enough to determine the appearance of the condensation.Comment: 43 pages, 12 figures, final versio

A Mesolithic settlement site at Howick, Northumberland: a preliminary report

Excavations at a coastal site at Howick during 2000 and 2002 have revealed evidence for a substantial Mesolithic settlement and a Bronze Age cist cemetery. Twenty one radiocarbon determinations of the earlier eighth millennium BP (Cal.) indicate that the Mesolithic site is one of the earliest known in northern Britain. An 8m core of sediment was recovered from stream deposits adjacent to the archaeological site which provides information on local environmental conditions. Howick offers a unique opportunity to understand aspects of hunter-gatherer colonisation and settlement during a period of rapid palaeogeographical change around the margins of the North Sea basin, at a time when it was being progressively inundated by the final stages of the postglacial marine transgression. The cist cemetery will add to the picture of Bronze Age occupation of the coastal strip and again reveals a correlation between the location of Bronze Age and Mesolithic sites which has been observed elsewhere in the region