Exactly solvable PT\mathcal{PT}-symmetric models in two dimensions

Non-hermitian, $\mathcal{PT}$-symmetric Hamiltonians, experimentally realized in optical systems, accurately model the properties of open, bosonic systems with balanced, spatially separated gain and loss. We present a family of exactly solvable, two-dimensional, $\mathcal{PT}$ potentials for a non-relativistic particle confined in a circular geometry. We show that the $\mathcal{PT}$ symmetry threshold can be tuned by introducing a second gain-loss potential or its hermitian counterpart. Our results explicitly demonstrate that $\mathcal{PT}$ breaking in two dimensions has a rich phase diagram, with multiple re-entrant $\mathcal{PT}$ symmetric phases.Comment: 6 pages, 6 figure

Atomic Compton profiles within different exchange-only theories

The Impulse Compton Profiles (CP's) J(q) and the - expectation values for some inert gas atoms (He-Kr) are computed and compared within the Harbola-Sahni (HS), Hartree-Fock(HF) theories and a Self Interaction Corrected (SIC) density functional model. The Compton profiles for excited states of Helium atom are also calculated. While the calculated CP's are found to generally agree, they differ slightly from one another for small values of the Compton parameter q and are in good agreement for large q values. The expectation values within the three theories are also found to be comparable. The HS formalism seem to mimic HF reasonably well in the momentum space, establishing the logical consistency of the former.Comment: 15 page

Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage

Strain effects on the stabilization of Al ad-atom on graphene oxide(GO)nanosheet as well as its implications for NH3 storage have been investigated using first-principles calculations.The binding energy of Al ad-atom on GO is found to be a false indicator of its stability.Tensile strain is found to be very effective in stabilizing the Al ad-atom on GO.It strengthens the C-O bonds through an enhanced charge transfer from C to O atoms. Interestingly,C-O bond strength is found to be the correct index for Al's stability.Optimally strained Al-functionalized GO binds up to 6 NH3 molecules,while it binds no NH3 molecule in unstrained condition.Comment: 11 pages, 3 figures, 4 tables, Applied Physics Letters (Under Review

Momentum space properties from coordinate space electron density

Electron density and electron momentum density, while independently tractable experimentally, bear no direct connection without going through the many-electron wave function. However, invoking a variant of the constrained-search formulation of density functional theory, we develop a general scheme (valid for arbitrary external potentials) yielding decent momentum space properties, starting exclusively from the coordinate space electron density. Numerical illustration of the scheme is provided for the closed-shell atomic systems He, Be and Ne and for $1s^1~2s^1$ singlet electronic excited state for Helium by calculating the Compton profiles and the $$ expectation values derived from given coordinate space electron densities.Comment: 4 pages, 1 figur

Nonexistence of local maxima in molecular electrostatic potential maps

It has been rigorously established by means of classical electrostatic arguments, that molecular electrostatic potential maps are devoid of local maxima. This forms a generalization of the earlier works of Politzer and co-workers which were restricted to the case of atoms