Enhanced binding revisited for a spinless particle in non-relativistic QED

We consider a spinless particle coupled to a quantized Bose field and show that such a system has a ground state for two classes of short-range potentials which are alone too weak to have a zero-energy resonance

A new approach to the modelling of local defects in crystals: the reduced Hartree-Fock case

This article is concerned with the derivation and the mathematical study of a new mean-field model for the description of interacting electrons in crystals with local defects. We work with a reduced Hartree-Fock model, obtained from the usual Hartree-Fock model by neglecting the exchange term. First, we recall the definition of the self-consistent Fermi sea of the perfect crystal, which is obtained as a minimizer of some periodic problem, as was shown by Catto, Le Bris and Lions. We also prove some of its properties which were not mentioned before. Then, we define and study in details a nonlinear model for the electrons of the crystal in the presence of a defect. We use formal analogies between the Fermi sea of a perturbed crystal and the Dirac sea in Quantum Electrodynamics in the presence of an external electrostatic field. The latter was recently studied by Hainzl, Lewin, S\'er\'e and Solovej, based on ideas from Chaix and Iracane. This enables us to define the ground state of the self-consistent Fermi sea in the presence of a defect. We end the paper by proving that our model is in fact the thermodynamic limit of the so-called supercell model, widely used in numerical simulations.Comment: Final version, to appear in Comm. Math. Phy

Non-perturbative embedding of local defects in crystalline materials

We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the difference Q between the density matrix of the defective crystal and the density matrix of the perfect crystal, in a basis of precomputed maximally localized Wannier functions of the reference perfect crystal. This approach can be used within any semi-empirical or Density Functional Theory framework.Comment: 13 pages, 4 figure

The increase of Binding Energy and Enhanced Binding in Non-Relativistic QED

We consider a Pauli-Fierz Hamiltonian for a particle coupled to a photon field. We discuss the effects of the increase of the binding energy and enhanced binding through coupling to a photon field, and prove that both effects are the results of the existence of the ground state of the self-energy operator with total momentum $P = 0$.Comment: 14 pages, Latex. Final version, accepted for publication in J. Math. Phy

Ground State and Resonances in the Standard Model of Non-relativistic QED

We prove existence of a ground state and resonances in the standard model of the non-relativistic quantum electro-dynamics (QED). To this end we introduce a new canonical transformation of QED Hamiltonians and use the spectral renormalization group technique with a new choice of Banach spaces.Comment: 50 pages change

Structural Constraints Identified with Covariation Analysis in Ribosomal RNA

Covariation analysis is used to identify those positions with similar patterns of sequence variation in an alignment of RNA sequences. These constraints on the evolution of two positions are usually associated with a base pair in a helix. While mutual information (MI) has been used to accurately predict an RNA secondary structure and a few of its tertiary interactions, early studies revealed that phylogenetic event counting methods are more sensitive and provide extra confidence in the prediction of base pairs. We developed a novel and powerful phylogenetic events counting method (PEC) for quantifying positional covariation with the Gutell lab’s new RNA Comparative Analysis Database (rCAD). The PEC and MI-based methods each identify unique base pairs, and jointly identify many other base pairs. In total, both methods in combination with an N-best and helix-extension strategy identify the maximal number of base pairs. While covariation methods have effectively and accurately predicted RNAs secondary structure, only a few tertiary structure base pairs have been identified. Analysis presented herein and at the Gutell lab’s Comparative RNA Web (CRW) Site reveal that the majority of these latter base pairs do not covary with one another. However, covariation analysis does reveal a weaker although significant covariation between sets of nucleotides that are in proximity in the three-dimensional RNA structure. This reveals that covariation analysis identifies other types of structural constraints beyond the two nucleotides that form a base pair