Non-equilibrium Lifshitz theory as a steady state of a full dynamical quantum system

In this work we analyze the validity of Lifshitz's theory for the case of non-equilibrium scenarios from a full quantum dynamical approach. We show that Lifshitz's framework for the study of the Casimir pressure is the result of considering the long-time regime (or steady state) of a well-defined fully quantized problem, subjected to initial conditions for the electromagnetic field interacting with real materials. For this, we implement the closed time path formalism developed in previous works to study the case of two half spaces (modeled as composite environments, consisting in quantum degrees of freedom plus thermal baths) interacting with the electromagnetic field. Starting from initial uncorrelated free subsystems, we solve the full time evolution, obtaining general expressions for the different contributions to the pressure that take part on the transient stage. Using the analytic properties of the retarded Green functions, we obtain the long-time limit of these contributions to the total Casimir pressure. We show that, in the steady state, only the baths' contribute, in agreement with the results of previous works, where this was assumed without justification. We also study in detail the physics of the initial conditions' contribution and the concept of modified vacuum modes, giving insights about in which situations one would expect a non vanishing contribution at the steady state of a non-equilibrium scenario. This would be the case when considering finite width slabs instead of half-spaces

Functional approach to quantum friction: effective action and dissipative force

We study the Casimir friction due to the relative, uniform, lateral motion of two parallel semitransparent mirrors coupled to a vacuum real scalar field, $\phi$. We follow a functional approach, whereby nonlocal terms in the action for $\phi$, concentrated on the mirrors' locii, appear after functional integration of the microscopic degrees of freedom. This action for $\phi$, which incorporates the relevant properties of the mirrors, is then used as the starting point for two complementary evaluations: Firstly, we calculate the { in-out} effective action for the system, which develops an imaginary part, hence a non-vanishing probability for the decay (because of friction) of the initial vacuum state. Secondly, we evaluate another observable: the vacuum expectation value of the frictional force, using the { in-in} or Closed Time Path formalism. Explicit results are presented for zero-width mirrors and half-spaces, in a model where the microscopic degrees of freedom at the mirrors are a set of identical quantum harmonic oscillators, linearly coupled to $\phi

A time-dependent approach to electron pumping in open quantum systems

We propose a time-dependent approach to investigate the motion of electrons in quantum pump device configurations. The occupied one-particle states are propagated in real time and used to calculate the local electron density and current. An advantage of the present computational scheme is that the same computational effort is required to simulate monochromatic, polychromatic and nonperiodic drivings. Furthermore, initial state dependence and history effects are naturally accounted for. This approach can also be embedded in the framework of time-dependent density functional theory to include electron-electron interactions. In the special case of periodic drivings we combine the Floquet theory with nonequilibrium Green's functions and obtain a general expression for the pumped current in terms of inelastic transmission probabilities. This latter result is used for benchmarking our propagation scheme in the long-time limit. Finally, we discuss the limitations of Floquet-based schemes and suggest our approach as a possible way to go beyond them.Comment: 14 pages, 8 figure

Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motion and speeds up the calculations with respect to standard Ehrenfest dynamics. In contrast to other methods, wave function orthogonality needs not be imposed as it is automatically preserved, which is of paramount relevance for large scale AIMD simulations.Comment: 5 pages, 3 color figures, revtex4 packag

High Excitation Molecular Gas in the Magellanic Clouds

We present the first survey of submillimeter CO 4-3 emission in the Magellanic Clouds. The survey is comprised of 15 6'x6' maps obtained using the AST/RO telescope toward the molecular peaks of the Large and Small Magellanic Clouds. We have used these data to constrain the physical conditions in these objects, in particular their molecular gas density and temperature. We find that there are significant amounts of molecular gas associated with most of these molecular peaks, and that high molecular gas temperatures are pervasive throughout our sample. We discuss whether this may be due to the low metallicities and the associated dearth of gas coolants in the Clouds, and conclude that the present sample is insufficient to assert this effect.Comment: 18 pages, 3 figures, 5 tables. To appear in Ap

Quiet Sun magnetic fields from space-borne observations: simulating Hinode's case

We examine whether or not it is possible to derive the field strength distribution of quiet Sun internetwork regions from very high spatial resolution polarimetric observations in the visible. In particular, we consider the case of the spectropolarimeter attached to the Solar Optical Telescope aboard Hinode. Radiative magneto-convection simulations are used to synthesize the four Stokes profiles of the \ion{Fe}{1} 630.2 nm lines. Once the profiles are degraded to a spatial resolution of 0\farcs32 and added noise, we infer the atmospheric parameters by means of Milne-Eddington inversions. The comparison of the derived values with the real ones indicates that the visible lines yield correct internetwork field strengths and magnetic fluxes, with uncertainties smaller than $\sim$150 G, when a stray light contamination factor is included in the inversion. Contrary to the results of ground-based observations at 1\arcsec, weak fields are retrieved wherever the field is weak in the simulation.Comment: Accepted for publication in ApJ Letter

Understanding Charge Transfer in Donor-Acceptor/Metal Systems: A Combined Theoretical and Experimental Study

We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray photoemission spectroscopy (XPS) measurements of the core-level shifts for three different monolayers adsorbed on a Ag substrate. Specifically, we consider perfluorinated pentacene (PFP), copper phthalocyanine (CuPc) and their 1:1 mixture (PFP+CuPc) adsorbed on Ag(111).Comment: 12 pages, 10 figure

Nonuniversality of the dispersion interaction: analytic benchmarks for van der Waals energy functionals

We highlight the non-universality of the asymptotic behavior of dispersion forces, such that a sum of inverse sixth power contributions is often inadequate. We analytically evaluate the cross-correlation energy Ec between two pi-conjugated layers separated by a large distance D within the electromagnetically non-retarded Random Phase Approximation, via a tight-binding model. For two perfect semimetallic graphene sheets at T=0K we find Ec = C D^{-3}, in contrast to the "insulating" D^{-4} dependence predicted by currently accepted approximations. We also treat the case where one graphene layer is replaced by a thin metal, a model relevant to the exfoliation of graphite. Our general considerations also apply to nanotubes, nanowires and layered metals.Comment: 4 pages, 0 fig

Bound excitons in time-dependent density-functional-theory: optical and energy-loss spectra

A robust and efficient frequency dependent and non-local exchange-correlation $f_{xc}(r,r';\omega)$ is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of the Bethe-Salpeter polarization function. As an illustration, we compute the optical spectra of LiF, \sio and diamond and the finite momentum transfer energy-loss spectrum of LiF. The TDDFT results reproduce extremely well the excitonic effects embodied in the Bethe-Salpeter approach, both for strongly bound and resonant excitons. We provide a working expression for $f_{xc}$ that is fast to evaluate and easy to implement.Comment: 4 pages, 2 figures. To appear in Phys. Rev. Let