Time-independent perturbation theory with Lagrange multipliers

We derive the formulas for the energy and wavefunction of the time-independent Schrödinger equation with perturbation in a compact form. Unlike the conventional approaches based on Rayleigh–Schrödinger or Brillouin–Wigner perturbation theories, we employ a recently developed approach of matrix-valued Lagrange multipliers that regularizes an eigenproblem. The Lagrange-multiplier regularization makes the characteristic matrix for an eigenproblem invertible. After applying the constraint equation to recover the original equation, we find the solutions of the energy and wavefunction consistent with the conventional approaches. This formalism does not rely on an iterative way and the order-by-order corrections are easily obtained by taking the Taylor expansion. The Lagrange-multiplier regularization formalism for perturbation theory presented in this paper is completely new and can be extended to the degenerate perturbation theory in a straightforward manner. We expect that this new formalism is also pedagogically useful to give insights on the perturbation theory in quantum mechanics.

Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

The spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the proton in water with gas-phase water clusters H+(H2O)n extensively studied as bottom-up model systems. We present a new protocol for the calculation of the infrared (IR) spectra of complex systems, which combines the fragment-based Coupled Cluster method and anharmonic vibrational quasi-degenerate perturbation theory, and demonstrate its accuracy towards the complete and accurate assignment of the IR spectrum of the H+(H2O)21 cluster. The site-specific IR spectral signatures reveal two distinct structures for the internal and surface four-coordinated water molecules, which are ice-like and liquid-like, respectively. The effect of inter-molecular interaction between water molecules is addressed, and the vibrational resonance is found between the O-H stretching fundamental and the bending overtone of the nearest neighboring water molecule. The revelation of the spectral signature of the excess proton offers deeper insight into the nature of charge accommodation in the extended hydrogen-bonding network underpinning this aqueous cluster.

The structure of normal modes in parallel ideal optical fibers with strong coupling

In this paper, we studied an effect of strong evanescent coupling on the structure of normal modes in a system of parallel ideal multimode optical fibers. Using the formalism of the degenerate perturbation theory and a scalar waveguide equation for this system, analytical expressions of higher-order supermodes and their propagation constants have been determined. We have shown that the structure of modes in the case of strong evanescent coupling coincides with the structure of normal modes for weakly coupled parallel fibers. We have demonstrated that in the presence of strong coupling, expressions for corrections to the scalar propagation constant are modified, deducing them analytically.

Statistics of correlation functions in the random Heisenberg chain

Ergodic quantum many-body systems satisfy the eigenstate thermalization hypothesis (ETH). However, strong disorder can destroy ergodicity through many-body localization (MBL) – at least in one dimensional systems – leading to a clear signal of the MBL transition in the probability distributions of energy eigenstate expectation values of local operators. For a paradigmatic model of MBL, namely the random-field Heisenberg spin chain, we consider the full probability distribution of eigenstate correlation functions across the entire phase diagram. We find gaussian distributions at weak disorder, as predicted by pure ETH. At intermediate disorder – in the thermal phase – we find further evidence for anomalous thermalization in the form of heavy tails of the distributions. In the MBL phase, we observe peculiar features of the correlator distributions: a strong asymmetry in S_i^z S_{i+r}^zSizSi+rz correlators skewed towards negative values; and a multimodal distribution for spin-flip correlators. A quantitative quasi-degenerate perturbation theory calculation of these correlators yields a surprising agreement of the full distribution with the exact results, revealing, in particular, the origin of the multiple peaks in the spin-flip correlator distribution as arising from the resonant and off-resonant admixture of spin configurations. The distribution of the S_i^zS_{i+r}^zSizSi+rz correlator exhibits striking differences between the MBL and Anderson insulator cases.

A simple mechanism for unconventional superconductivity in a repulsive fermion model

Motivated by a scarcity of simple and analytically tractable models of superconductivity from strong repulsive interactions, we introduce a simple tight-binding lattice model of fermions with repulsive interactions that exhibits unconventional superconductivity (beyond BCS theory). The model resembles an idealized trilayer. The Cooper pair consists of electrons on opposite sides of the dielectric, which mediates the attraction. In the strong coupling limit, we use degenerate perturbation theory to show that the model reduces to a superconducting hard-core Bose-Hubbard model. Above the superconducting critical temperature, an analog of pseudo-gap physics results where the fermions remain Cooper paired with a large single-particle energy gap.