A room temperature CO2_2 line list with ab initio computed intensities

Atmospheric carbon dioxide concentrations are being closely monitored by remote sensing experiments which rely on knowing line intensities with an uncertainty of 0.5% or better. We report a theoretical study providing rotation-vibration line intensities substantially within the required accuracy based on the use of a highly accurate {\it ab initio} dipole moment surface (DMS). The theoretical model developed is used to compute CO$_2$ intensities with uncertainty estimates informed by cross comparing line lists calculated using pairs of potential energy surfaces (PES) and DMS's of similar high quality. This yields lines sensitivities which are utilized in reliability analysis of our results. The final outcome is compared to recent accurate measurements as well as the HITRAN2012 database. Transition frequencies are obtained from effective Hamiltonian calculations to produce a comprehensive line list covering all $^{12}$C$^{16}$O$_2$ transitions below 8000 cm$^{-1}$ and stronger than 10$^{-30}$ cm / molecule at $T=296$~

Multi-Resolution Analysis and Fractional Quantum Hall Effect: an Equivalence Result

In this paper we prove that any multi-resolution analysis of \Lc^2(\R) produces, for some values of the filling factor, a single-electron wave function of the lowest Landau level (LLL) which, together with its (magnetic) translated, gives rise to an orthonormal set in the LLL. We also give the inverse construction. Moreover, we extend this procedure to the higher Landau levels and we discuss the analogies and the differences between this procedure and the one previously proposed by J.-P. Antoine and the author.Comment: Submitted to Journal Mathematical Physisc

Emergent Classicality via Commuting Position and Momentum Operators

Any account of the emergence of classicality from quantum theory must address the fact that the quantum operators representing positions and momenta do not commute, whereas their classical counterparts suffer no such restrictions. To address this, we revive an old idea of von Neumann, and seek a pair of commuting operators $X,P$ which are, in a specific sense, "close" to the canonical non-commuting position and momentum operators, $x,p$. The construction of such operators is related to the problem of finding complete sets of orthonormal phase space localized states, a problem severely limited by the Balian-Low theorem. Here these limitations are avoided by restricting attention to situations in which the density matrix is reasonably decohered (i.e., spread out in phase space).Comment: To appear in Proceedings of the 2008 DICE Conferenc

Surfaces containing a family of plane curves not forming a fibration

We complete the classification of smooth surfaces swept out by a 1-dimensional family of plane curves that do not form a fibration. As a consequence, we characterize manifolds swept out by a 1-dimensional family of hypersurfaces that do not form a fibration.Comment: Author's post-print, final version published online in Collect. Mat

Orthogonal localized wave functions of an electron in a magnetic field

We prove the existence of a set of two-scale magnetic Wannier orbitals w_{m,n}(r) on the infinite plane. The quantum numbers of these states are the positions {m,n} of their centers which form a von Neumann lattice. Function w_{00}localized at the origin has a nearly Gaussian shape of exp(-r^2/4l^2)/sqrt(2Pi) for r < sqrt(2Pi)l,where l is the magnetic length. This region makes a dominating contribution to the normalization integral. Outside this region function, w_{00}(r) is small, oscillates, and falls off with the Thouless critical exponent for magnetic orbitals, r^(-2). These functions form a convenient basis for many electron problems.Comment: RevTex, 18 pages, 5 ps fi

Perspective: Accurate ro-vibrational calculations on small molecules

In what has been described as the fourth age of quantum chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of high accuracy demanded by comparison with spectroscopy. In this perspective, I will discuss the current state-of-the-art which, for example, shows that these calculations are increasingly competitive with measurements or, indeed, replacing them and thus becoming the primary source of data on key processes. To achieve this accuracy ab initio requires consideration of small effects, routinely ignored in standard calculations, such as those due to quantum electrodynamics. Variational calculations are being used to generate huge lists of transitions which provide the input for models of radiative transport through hot atmospheres and to fill in or even replace measured transition intensities. Future prospects such as the study of molecular states near dissociation, which can provide a link with low-energy chemical reactions, are discussed

Wave-packet dynamics in slowly perturbed crystals: Gradient corrections and Berry-phase effects

We present a unified theory for wave-packet dynamics of electrons in crystals subject to perturbations varying slowly in space and time. We derive the wave-packet energy up to the first order gradient correction and obtain all kinds of Berry-phase terms for the semiclassical dynamics and the quantization rule. For electromagnetic perturbations, we recover the orbital magnetization energy and the anomalous velocity purely within a single-band picture without invoking inter-band couplings. For deformations in crystals, besides a deformation potential, we obtain a Berry-phase term in the Lagrangian due to lattice tracking, which gives rise to new terms in the expressions for the wave-packet velocity and the semiclassical force. For multiple-valued displacement fields surrounding dislocations, this term manifests as a Berry phase, which we show to be proportional to the Burgers vector around each dislocation.Comment: 12 pages, RevTe

Lines on projective varieties and applications

The first part of this note contains a review of basic properties of the variety of lines contained in an embedded projective variety and passing through a general point. In particular we provide a detailed proof that for varieties defined by quadratic equations the base locus of the projective second fundamental form at a general point coincides, as a scheme, with the variety of lines. The second part concerns the problem of extending embedded projective manifolds, using the geometry of the variety of lines. Some applications to the case of homogeneous manifolds are included.Comment: 15 pages. One example removed; one remark and some references added; typos correcte

Berry phase, hyperorbits, and the Hofstadter spectrum: semiclassical dynamics in magnetic Bloch bands

We have derived a new set of semiclassical equations for electrons in magnetic Bloch bands. The velocity and energy of magnetic Bloch electrons are found to be modified by the Berry phase and magnetization. This semiclassical approach is used to study general electron transport in a DC or AC electric field. We also find a close connection between the cyclotron orbits in magnetic Bloch bands and the energy subbands in the Hofstadter spectrum. Based on this formalism, the pattern of band splitting, the distribution of Hall conduct- ivities, and the positions of energy subbands in the Hofstadter spectrum can be understood in a simple and unified picture.Comment: 26 pages, Revtex, 6 figures included, submitted to Phys.Rev.