Extension of a Spectral Bounding Method to Complex Rotated Hamiltonians, with Application to p2−ix3p^2-ix^3

We show that a recently developed method for generating bounds for the discrete energy states of the non-hermitian $-ix^3$ potential (Handy 2001) is applicable to complex rotated versions of the Hamiltonian. This has important implications for extension of the method in the analysis of resonant states, Regge poles, and general bound states in the complex plane (Bender and Boettcher (1998)).Comment: Submitted to J. Phys.

Generating Converging Bounds to the (Complex) Discrete States of the P2+iX3+iαXP^2 + iX^3 + i\alpha X Hamiltonian

The Eigenvalue Moment Method (EMM), Handy (2001), Handy and Wang (2001)) is applied to the $H_\alpha \equiv P^2 + iX^3 + i\alpha X$ Hamiltonian, enabling the algebraic/numerical generation of converging bounds to the complex energies of the $L^2$ states, as argued (through asymptotic methods) by Delabaere and Trinh (J. Phys. A: Math. Gen. {\bf 33} 8771 (2000)).Comment: Submitted to J. Phys.

Generating Bounds for the Ground State Energy of the Infinite Quantum Lens Potential

Moment based methods have produced efficient multiscale quantization algorithms for solving singular perturbation/strong coupling problems. One of these, the Eigenvalue Moment Method (EMM), developed by Handy et al (Phys. Rev. Lett.{\bf 55}, 931 (1985); ibid, {\bf 60}, 253 (1988b)), generates converging lower and upper bounds to a specific discrete state energy, once the signature property of the associated wavefunction is known. This method is particularly effective for multidimensional, bosonic ground state problems, since the corresponding wavefunction must be of uniform signature, and can be taken to be positive. Despite this, the vast majority of problems studied have been on unbounded domains. The important problem of an electron in an infinite quantum lens potential defines a challenging extension of EMM to systems defined on a compact domain. We investigate this here, and introduce novel modifications to the conventional EMM formalism that facilitate its adaptability to the required boundary conditions.Comment: Submitted to J. Phys.

Generating Converging Eigenenergy Bounds for the Discrete States of the -ix^3 Non-Hermitian Potential

Recent investigations by Bender and Boettcher (Phys. Rev. Lett 80, 5243 (1998)) and Mezincescu (J. Phys. A. 33, 4911 (2000)) have argued that the discrete spectrum of the non-hermitian potential $V(x) = -ix^3$ should be real. We give further evidence for this through a novel formulation which transforms the general one dimensional Schrodinger equation (with complex potential) into a fourth order linear differential equation for $|\Psi(x)|^2$. This permits the application of the Eigenvalue Moment Method, developed by Handy, Bessis, and coworkers (Phys. Rev. Lett. 55, 931 (1985);60, 253 (1988a,b)), yielding rapidly converging lower and upper bounds to the low lying discrete state energies. We adapt this formalism to the pure imaginary cubic potential, generating tight bounds for the first five discrete state energy levels.Comment: Work to appear in J. Phys. A: Math & Ge

Eigenvalues of PT-symmetric oscillators with polynomial potentials

We study the eigenvalue problem $-u^{\prime\prime}(z)-[(iz)^m+P_{m-1}(iz)]u(z)=\lambda u(z)$ with the boundary conditions that $u(z)$ decays to zero as $z$ tends to infinity along the rays $\arg z=-\frac{\pi}{2}\pm \frac{2\pi}{m+2}$, where $P_{m-1}(z)=a_1 z^{m-1}+a_2 z^{m-2}+...+a_{m-1} z$ is a polynomial and integers $m\geq 3$. We provide an asymptotic expansion of the eigenvalues $\lambda_n$ as $n\to+\infty$, and prove that for each {\it real} polynomial $P_{m-1}$, the eigenvalues are all real and positive, with only finitely many exceptions.Comment: 23 pages, 1 figure. v2: equation (14) as well as a few subsequent equations has been changed. v3: typos correcte

Benchmark full configuration-interaction calculations on HF and NH2

Full configuration-interaction (FCI) calculations are performed at selected geometries for the 1-sigma(+) state of HF and the 2-B(1) and 2-A(1) states of NH2 using both DZ and DZP gaussian basis sets. Higher excitations become more important when the bonds are stretched and the self-consistent field (SCF) reference becomes a poorer zeroth-order description of the wave function. The complete active space SCF - multireference configuration-interaction (CASSCF-MRCI) procedure gives excellent agreement with the FCI potentials, especially when corrected with a multi-reference analog of the Davidson correction