956 research outputs found

### Iterative Linearized Density Matrix Propagation for Modeling Coherent Energy Transfer in Photosynthetic Light Harvesting

We present results of calculations [1] that employ a new mixed quantum classical iterative density matrix propagation approach (ILDM , or so called IsâLandmap) [2] to explore the survival of coherence in different photo synthetic models. Our model studies confirm the long lived quantum coherence , while conventional theoretical tools (such as Redfield equation) fail to describe these phenomenon [3,4]. Our ILDM method is a numerical exactly propagation scheme and can be served as a bench mark calculation tools[2]. Result get from ILDM and from other recent methods have been compared and show agreement with each other[4,5]. Long lived coherence plateau has been attribute to the shift of harmonic potential due to the system bath interaction, and the harvesting efficiency is a balance between the coherence and dissipation[1]. We use this approach to investigate the excitation energy transfer dynamics in various light harvesting complex include FennaâMatthewsâOlsen light harvesting complex[1] and Cryptophyte Phycocyanin 645 [6].
[1] P.Huo and D.F.Coker ,J. Chem. Phys. 133, 184108 (2010) . [2] E.R. Dunkel, S. Bonella, and D.F. Coker, J. Chem. Phys. 129, 114106 (2008). [3] A. Ishizaki and G.R. Fleming, J. Chem. Phys. 130, 234111 (2009). [4] A. Ishizaki and G.R. Fleming, Proc. Natl. Acad. Sci. 106, 17255 (2009). [5] G. Tao and W.H. Miller, J. Phys. Chem. Lett. 1, 891 (2010). [6] P.Huo and D.F.Coker in preparationNational Science Foundation (CHE-0911635

### Quantum initial condition sampling for linearized density matrix dynamics: Vibrational pure dephasing of iodine in krypton matrices

This paper reviews the linearized path integral approach for computing time
dependent properties of systems that can be approximated using a mixed
quantum-classical description. This approach is applied to studying vibrational
pure dephasing of ground state molecular iodine in a rare gas matrix. The
Feynman-Kleinert optimized harmonic approximation for the full system density
operator is used to sample initial conditions for the bath degrees of freedom.
This extremely efficient approach is compared with alternative initial
condition sampling techniques at low temperatures where classical initial
condition sampling yields dephasing rates that are nearly an order of magnitude
too slow compared with quantum initial condition sampling and experimental
results.Comment: 20 pages and 8 figure

### Computational Study Of Molecular Hydrogen In Zeolite Na-A. II. Density Of Rotational States And Inelastic Neutron Scattering Spectra

Part I of this series [J. Chem. Phys. 111, 7599 (1999)] describes a simulation of H(2) adsorbed within zeolite Na-A in which a block Lanczos procedure is used to generate the first several (9) rotational eigenstates of H(2), modeled as a rigid rotor, and equilibrated at a given temperature via Monte Carlo sampling. Here, we show that rotational states are strongly perturbed by the electrostatic fields in the solid. Wave functions and densities of rotational energy states are presented. Simulated neutron spectra are compared with inelastic neutron scattering data. Comparisons are made with IR spectra in which rotational levels may appear due to rovibrational coupling. (C) 2001 American Institute of Physics

### Computational Study Of Molecular Hydrogen In Zeolite Na-A. I. Potential Energy Surfaces And Thermodynamic Separation Factors For Ortho And Para Hydrogen

We simulate H-2 adsorbed within zeolite Na-A. We use a block Lanczos procedure to generate the first several (9) rotational eigenstates of the molecule, which is modeled as a rigid, quantum rotor with an anisotropic polarizability and quadrupole moment. The rotor interacts with Na cations and O anions; interaction parameters are chosen semiempirically and the truncation of electrostatic fields is handled with a switching function. A Monte Carlo proceedure is used to sample a set of states based on the canonical distribution. Potential energy surfaces, favorable adsorbtion sites, and distributions of barriers to rotation are analyzed. Separation factors for ortho-parahydrogen are calculated; at low temperatures, these are controlled by the ease of rotational tunneling through barriers. (C) 1999 American Institute of Physics

### The Role of Magnetic Field Dissipation in the Black Hole Candidate Sgr A*

The compact, nonthermal radio source Sgr A* at the Galactic Center appears to
be coincident with a 2.6 million solar mass point-like object. Its energy
source may be the release of gravitational energy as gas from the interstellar
medium descends into its potential well. Simple attempts at calculating the
spectrum and flux based on this picture have come close to the observations,
yet have had difficulty in accounting for the low efficiency in this source.
There now appear to be two reasons for this low conversion rate: (1) the plasma
separates into two temperatures, with the protons attaining a significantly
higher temperature than that of the radiating electrons, and (2) the magnetic
field, B, is sub-equipartition, which reduces the magnetic bremsstrahlung
emissivity, and therefore the overall power of Sgr A*. We investigate the
latter with improvement over what has been attempted before: rather than
calculating B based on a presumed model, we instead infer its distribution with
radius empirically with the requirement that the resulting spectrum matches the
observations. Our ansatz for B(r) is motivated in part by earlier calculations
of the expected magnetic dissipation rate due to reconnection in a compressed
flow. We find reasonable agreement with the observed spectrum of Sgr A* as long
as its distribution consists of 3 primary components: an outer equipartition
field, a roughly constant field at intermediate radii (~1000 Schwarzschild
radii), and an inner dynamo (more or less within the last stable orbit for a
non-rotating black hole) which increases B to about 100 Gauss. The latter
component accounts for the observed sub-millimiter hump in this source.Comment: 33 pages including 2 figures; submitted to Ap

### Neutralino dark matter vs galaxy formation

Neutralino dark matter may be incompatible with current cold dark matter
models with cuspy dark halos, because excessive synchrotron radiation may
originate from neutralino annihilations close to the black hole at the galactic
center.Comment: 6 pages, 3 figures, talk given at "Sources and detection of dark
matter in the Universe", Marina del Rey, CA, February 23-25, 200

### Spectroscopic survey of the Galaxy with Gaia I. Design and performance of the Radial Velocity Spectrometer

The definition and optimisation studies for the Gaia satellite spectrograph,
the Radial Velocity Spectrometer (RVS), converged in late 2002 with the
adoption of the instrument baseline. This paper reviews the characteristics of
the selected configuration and presents its expected performance. The RVS is a
2.0 by 1.6 degree integral field spectrograph, dispersing the light of all
sources entering its field of view with a resolving power R=11 500 over the
wavelength range [848, 874] nm. The RVS will continuously and repeatedly scan
the sky during the 5 years of the Gaia mission. On average, each source will be
observed 102 times over this period. The RVS will collect the spectra of about
100-150 million stars up to magnitude V~17-18. At the end of the mission, the
RVS will provide radial velocities with precisions of ~2 km/s at V=15 and
\~15-20 km/s at V=17, for a solar metallicity G5 dwarf. The RVS will also
provide rotational velocities, with precisions (at the end of the mission) for
late type stars of sigma_vsini ~5 km/s at V~15 as well as atmospheric
parameters up to V~14-15. The individual abundances of elements such as Silicon
and Magnesium, vital for the understanding of Galactic evolution, will be
obtained up to V~12-13. Finally, the presence of the 862.0 nm Diffuse
Interstellar Band (DIB) in the RVS wavelength range will make it possible to
derive the three dimensional structure of the interstellar reddening.Comment: 17 pages, 9 figures, accepted for publication in MNRAS. Fig. 1,2,4,5,
6 in degraded resolution; available in full resolution at
http://blackwell-synergy.com/links/doi/10.1111/j.1365-2966.2004.08282.x/pd

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