Self-dual formulations of d=3 gravity theories in the path-integral framework

We study the connection, at the quantum level, between d=2+1 dimensional self-dual models with actions of growing (from first to fourth) order, governing the dynamics of helicity +2 (or -2) massive excitations. We obtain identities between generating functionals of the different models using the path-integral framework, this allowing to establish dual maps among relevant vacuum expectation values. We check consistency of these v.e.v.'s with the gauge invariance gained in each mapping.Comment: 26 pages. LaTeX. Minor changes. Published in Int. J Modern Phys. A; http://www.worldscinet.com/ijmp

Joint Density-Functional Theory of the Electrode-Electrolyte Interface: Application to Fixed Electrode Potentials, Interfacial Capacitances, and Potentials of Zero Charge

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical systems. After reviewing the physics of the underlying fundamental electrochemical concepts, we identify the mapping between commonly measured electrochemical observables and microscopically computable quantities within an, in principle, exact theoretical framework. We then introduce a simple, computationally efficient approximate functional which we find to be quite successful in capturing a priori basic electrochemical phenomena, including the capacitive Stern and diffusive Gouy-Chapman regions in the electrochemical double layer, quantitative values for interfacial capacitance, and electrochemical potentials of zero charge for a series of metals. We explore surface charging with applied potential and are able to place our ab initio results directly on the scale associated with the Standard Hydrogen Electrode (SHE). Finally, we provide explicit details for implementation within standard density-functional theory software packages at negligible computational cost over standard calculations carried out within vacuum environments.Comment: 18 pages, 5 figures. Initially presented at APS March Meeting 2010. Accepted for publication in Physical Review B on Jul. 27, 201

Robust ab initio calculation of condensed matter: transparent convergence through semicardinal multiresolution analysis

We present the first wavelet-based all-electron density-functional calculations to include gradient corrections and the first in a solid. Direct comparison shows this approach to be unique in providing systematic ``transparent'' convergence, convergence with a priori prediction of errors, to beyond chemical (millihartree) accuracy. The method is ideal for exploration of materials under novel conditions where there is little experience with how traditional methods perform and for the development and use of chemically accurate density functionals, which demand reliable access to such precision.Comment: 4 pages, 3 figures, 4 tables. Submitted to Phys. Rev. Lett. (updated to include GGA

Quantum Phase Transitions in the Interacting Boson Model: Integrability, level repulsion and level crossing

We study the quantum phase transition mechanisms that arise in the Interacting Boson Model. We show that the second-order nature of the phase transition from U(5) to O(6) may be attributed to quantum integrability, whereas all the first-order phase transitions of the model are due to level repulsion with one singular point of level crossing. We propose a model Hamiltonian with a true first-order phase transition for finite systems due to level crossings.Comment: Accepted in PR

A computationally efficacious free-energy functional for studies of inhomogeneous liquid water

We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk experimental data. With one additional parameter for the range of interaction, this model yields a computationally efficient free-energy functional for inhomogeneous water which captures short-ranged correlations, cavitation energies and, with suitable long-range corrections, the non-linear dielectric response of water, making it an excellent candidate for studies of mesoscale water and for use in ab initio solvation methods.Comment: 6 pages, 5 figure