A One-Dimensional Model for Many-Electron Atoms in Extremely Strong Magnetic Fields: Maximum Negative Ionization

We consider a one-dimensional model for many-electron atoms in strong magnetic fields in which the Coulomb potential and interactions are replaced by one-dimensional regularizations associated with the lowest Landau level. For this model we show that the maximum number of electrons is bounded above by 2Z+1 + c sqrt{B}. We follow Lieb's strategy in which convexity plays a critical role. For the case of two electrons and fractional nuclear charge, we also discuss the critical value at which the nuclear charge becomes too weak to bind two electrons.Comment: 23 pages, 5 figures. J. Phys. A: Math and General (in press) 199

Lieb-Thirring inequalities for geometrically induced bound states

We prove new inequalities of the Lieb-Thirring type on the eigenvalues of Schr\"odinger operators in wave guides with local perturbations. The estimates are optimal in the weak-coupling case. To illustrate their applications, we consider, in particular, a straight strip and a straight circular tube with either mixed boundary conditions or boundary deformations.Comment: LaTeX2e, 14 page

Analytic structure factors and pair-correlation functions for the unpolarized homogeneous electron gas

We propose a simple and accurate model for the electron static structure factors (and corresponding pair-correlation functions) of the 3D unpolarized homogeneous electron gas. Our spin-resolved pair-correlation function is built up with a combination of analytic constraints and fitting procedures to quantum Monte Carlo data, and, in comparison to previous attempts (i) fulfills more known integral and differential properties of the exact pair-correlation function, (ii) is analytic both in real and in reciprocal space, and (iii) accurately interpolates the newest, extensive diffusion-Monte Carlo data of Ortiz, Harris and Ballone [Phys. Rev. Lett. 82, 5317 (1999)]. This can be of interest for the study of electron correlations of real materials and for the construction of new exchange and correlation energy density functionals.Comment: 14 pages, 5 figures, submitted to Phys. Rev.

New Dynamic Rotamer Libraries: Data-Driven Analysis of Side-Chain Conformational Propensities

NoMost rotamer libraries are generated from subsets of the PDB and do not fully represent the conformational scope of protein side chains. Previous attempts to rectify this sparse coverage of conformational space have involved application of weighting and smoothing functions. We resolve these limitations by using physics-based molecular dynamics simulations to determine more accurate frequencies of rotameric states. This work forms part of our Dynameomics initiative and uses a set of 807 proteins selected to represent 97% of known autonomous protein folds, thereby eliminating the bias toward common topologies found within the PDB. Our Dynameomics derived rotamer libraries encompass 4.8 × 10(9) rotamers, sampled from at least 51,000 occurrences of each of 93,642 residues. Here, we provide a backbone-dependent rotamer library, based on secondary structure ϕ/ψ regions, and an update to our 2011 backbone-independent library that addresses the doubling of our dataset since its original publication.NI