Spectral functions of strongly correlated extended systems via an exact quantum embedding

Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath states was rigorously formulated to exactly reproduce the entanglement of the ground state. The formalism provided similar physics to dynamical mean-field theory at a tiny fraction of the cost, but was inherently limited by the construction of a bath designed to reproduce ground state, static properties. Here, we generalize the concept of quantum embedding to dynamic properties and demonstrate accurate bulk spectral functions at similarly small computational cost. The proposed spectral DMET utilizes the Schmidt decomposition of a response vector, mapping the bulk dynamic correlation functions to that of a quantum impurity cluster coupled to a set of frequency dependent bath states. The resultant spectral functions are obtained on the real-frequency axis, without bath discretization error, and allows for the construction of arbitrary dynamic correlation functions. We demonstrate the method on the 1D and 2D Hubbard model, where we obtain zero temperature, thermodynamic limit spectral functions, and show the trivial extension to two-particle Green functions. This advance therefore extends the scope and applicability of DMET in condensed matter problems as a computationally tractable route to correlated spectral functions of extended systems, and provides a competitive alternative to dynamical mean-field theory for dynamic quantities.Comment: 6 pages, 6 figure

The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model

We obtain the phase-diagram of the half-filled honeycomb Hubbard model with density matrix embedding theory, to address recent controversy at intermediate couplings. We use clusters from 2-12 sites and lattices at the thermodynamic limit. We identify a paramagnetic insulating state, with possible hexagonal cluster order, competitive with the antiferromagnetic phase at intermediate coupling. However, its stability is strongly cluster and lattice size dependent, explaining controver- sies in earlier work. Our results support the paramagnetic insulator as being a metastable, rather than a true, intermediate phase, in the thermodynamic limit

Spectroscopic accuracy directly from quantum chemistry: application to ground and excited states of beryllium dimer

We combine explicit correlation via the canonical transcorrelation approach with the density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods to compute a near-exact beryllium dimer curve, {\it without} the use of composite methods. In particular, our direct density matrix renormalization group calculations produce a well-depth of $D_e$=931.2 cm$^{-1}$ which agrees very well with recent experimentally derived estimates $D_e$=929.7$\pm 2$~cm$^{-1}$ [Science, 324, 1548 (2009)] and $D_e$=934.6~cm$^{-1}$ [Science, 326, 1382 (2009)]], as well the best composite theoretical estimates, $D_e$=938$\pm 15$~cm$^{-1}$ [J. Phys. Chem. A, 111, 12822 (2007)] and $D_e$=935.1$\pm 10$~cm$^{-1}$ [Phys. Chem. Chem. Phys., 13, 20311 (2011)]. Our results suggest possible inaccuracies in the functional form of the potential used at shorter bond lengths to fit the experimental data [Science, 324, 1548 (2009)]. With the density matrix renormalization group we also compute near-exact vertical excitation energies at the equilibrium geometry. These provide non-trivial benchmarks for quantum chemical methods for excited states, and illustrate the surprisingly large error that remains for 1$^1\Sigma^-_g$ state with approximate multi-reference configuration interaction and equation-of-motion coupled cluster methods. Overall, we demonstrate that explicitly correlated density matrix renormalization group and initiator full configuration interaction quantum Monte Carlo methods allow us to fully converge to the basis set and correlation limit of the non-relativistic Schr\"odinger equation in small molecules

Synthesis of α-Amino Acid Derivatives and Peptides via Enantioselective Addition of Masked Acyl Cyanides to Imines

A general, asymmetric synthesis of amino acid derivatives is reported. Masked acyl cyanide (MAC) reagents are shown to be effective umpolung synthons for enantioselective additions to N-Boc-aldimines. The reactions are catalyzed by a modified cinchona alkaloid, which can function as a bifunctional, hydrogen bonding catalyst, and afford adducts in excellent yields (90–98%) and high enantioselectivities (up to 97.5:2.5 er). Unmasking the addition products gives acyl cyanide intermediates that are intercepted by a variety of nucleophiles to afford α-amino acid derivatives. Notably, the methodology provides an alternative method for peptide bond formation

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Harmonic oscillations and their switching in elliptical optical waveguide arrays

We have studied harmonic oscillations in an elliptical optical waveguide array in which the coupling between neighboring waveguides is varied in accord with a Kac matrix so that the propagation constant eigenvalues can take equally spaced values. As a result, long-living Bloch oscillation (BO) and dipole oscillation (DO) are obtained when a linear gradient in the propagation constant is applied. Moreover, we achieve a switching from DO to BO or vice versa by ramping up the gradient profile. The various optical oscillations as well as their switching are investigated by field evolution analysis and confirmed by Hamiltonian optics. The equally spaced eigenvalues in the propagation constant allow viable applications in transmitting images, switching and routing of optical signals.Comment: 14 pages, 5 figure

Gravity Waves from Quantum Stress Tensor Fluctuations in Inflation

We consider the effects of the quantum stress tensor fluctuations of a conformal field in generating gravity waves in inflationary models. We find a non-scale invariant, non-Gaussian contribution which depends upon the total expansion factor between an initial time and the end of inflation. This spectrum of gravity wave perturbations is an illustration of a negative power spectrum, which is possible in quantum field theory. We discuss possible choices for the initial conditions. If the initial time is taken to be sufficiently early, the fluctuating gravity waves are potentially observable both in the CMB radiation and in gravity wave detectors, and could offer a probe of transplanckian physics. The fact that they have not yet been observed might be used to constrain the duration and energy scale of inflation.Comment: 17 -pages, no figure

Possible Constraints on the Duration of Inflationary Expansion from Quantum Stress Tensor Fluctuations

We discuss the effect of quantum stress tensor fluctuations in deSitter spacetime upon the expansion of a congruence of timelike geodesics. We treat a model in which the expansion fluctuations begin on a given hypersurface in deSitter spacetime, and find that this effect tends to grow, in contrast to the situation in flat spacetime. This growth potentially leads to observable consequences in inflationary cosmology in the form of density perturbations which depend upon the duration of the inflationary period. In the context of our model, the effect may be used to place upper bounds on this duration.Comment: 21 pages, no figures; Sect. IV rewritten and expanded, several comments and references adde