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Results for “TIME FUNCTION”
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Electron Dynamics in Open Quantum Systems: The Driven Liouville-von Neumann Methodology within Time-Dependent Density Functional Theory
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Velocity-Gauge Real-Time Time-Dependent Density Functional Tight-Binding for Large-Scale Condensed Matter Systems
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Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme
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Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
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Picosecond Photobiology: Watching a Signaling Protein Function in Real Time via Time-Resolved Small- and Wide-Angle X-ray Scattering
Abstract not provided
Electron–phonon interaction and ultrafast photoemission from doped monolayer MoS 2
We have examined the effect of electron–phonon coupling on photoluminescence and ultrafast response of electron doped monolayer MoS2, using a combination of density functional theory, time dependent density functional theory, and many-body theory. For small doping (~1–3%) of interest here, the electron–phonon coupling parameter is modest (~0.1–0.2) but its effect on the emissive properties and response of the system to femtosecond (fs) laser pulses is striking. We find an ultrafast (fs) relaxation of the electronic subsystem as well as a high fluence of visible light emission induced by electron phonon interaction. Together with high carrier mobility, these features of monolayer MoS2 may be relevant for optoelectronic technologies.
Excitation energies of molecules within time-independent density functional theory
Recently proposed exchange energy functional for excited-states is tested for obtaining excitation energies of diatomic molecules. The functional is the ground-state counterpart of the local-density approximation, the modified local spin density (MLSD). The MLSD functional is tested for the N{sub 2} and CO diatomic molecules. The excitation energy obtained with the MLSD functional for the N{sub 2} molecule is in close vicinity to that obtained from the exact exchange orbital functional, Krieger, Li and Iafrate (KLI). For the CO molecule, the departure in excitation energy is observed and is due to the overcorrection of self-interaction.
Model-independent plotting of the cosmological scale factor as a function of lookback time
In this work we describe a model-independent method of developing a plot of scale factor a(t) versus lookback time t{sub L} from the usual Hubble diagram of modulus data against redshift. This is the first plot of this type. We follow the model-independent methodology of Daly and Djorgovski used for their radio-galaxy data. Once the a(t)data plot is completed, any model can be applied and will display as described in the standard literature. We then compile an extensive data set to z = 1.8 by combining Type Ia supernovae (SNe Ia) data from SNLS3 of Conley et al., high-z SNe data of Riess et al., and radio-galaxy data of Daly and Djorgovski to validate the new plot. We first display these data on a standard Hubble diagram to confirm the best fit for ΛCDM cosmology, and thus validate the joined data set. The scale factor plot is then developed from the data and the ΛCDM model is again displayed from a least-squares fit. The fit parameters are in agreement with the Hubble diagram fit confirming the validity of the new plot. Of special interest is the transition time of the universe, which in the scale factor plot will appear as an inflection point in the data set. Noise is more visible in this presentation, which is particularly sensitive to inflection points of any model displayed in the plot, unlike on a modulus-z diagram, where there are no inflection points and the transition-z is not at all obvious by inspection. We obtain a lower limit of z ≥ 0.6. It is evident from this presentation that there is a dearth of SNe data in the range z = 1-2, exactly the range necessary to confirm a ΛCDM transition-z around z = 0.76. We then compare a 'toy model' wherein dark matter is represented as a perfect fluid with an equation of state p = –(1/3) ρ to demonstrate the plot sensitivity to model choice. Its density varies as 1/t {sup 2} and it enters the Friedmann equations as Ω{sub dark}/t {sup 2}, replacing only the Ω{sub dark}/a {sup 3} term. The toy model is a close match to ΛCDM, but separates from it on the scale factor plot for similar ΛCDM density parameters. It is described in the Appendix. A more complete transition time analysis will be presented in a future paper.
Relative likelihood for life as a function of cosmic time
Is life most likely to emerge at the present cosmic time near a star like the Sun? We address this question by calculating the relative formation probability per unit time of habitable Earth-like planets within a fixed comoving volume of the Universe, dP ( t )/ dt , starting from the first stars and continuing to the distant cosmic future. We conservatively restrict our attention to the context of ''life as we know it'' and the standard cosmological model, ΛCDM . We find that unless habitability around low mass stars is suppressed, life is most likely to exist near ∼ 0.1 M {sub ⊙} stars ten trillion years from now. Spectroscopic searches for biosignatures in the atmospheres of transiting Earth-mass planets around low mass stars will determine whether present-day life is indeed premature or typical from a cosmic perspective.
Excitations and spectra from equilibrium real-time Green's functions
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