3,415 research outputs found
Binding Energies in Benzene Dimers: Nonlocal Density Functional Calculations
The interaction energy and minimum energy structure for different geometries
of the benzene dimer has been calculated using the recently developed nonlocal
correlation energy functional for calculating dispersion interactions. The
comparison of this straightforward and relatively quick density functional
based method with recent calculations can elucidate how the former, quicker
method might be exploited in larger more complicated biological, organic,
aromatic, and even infinite systems such as molecules physisorbed on surfaces,
and van der Waals crystals.Comment: 17 pages, 6 figure
Simulations of Sisyphus cooling including multiple excited states
We extend the theory for laser cooling in a near-resonant optical lattice to
include multiple excited hyperfine states. Simulations are performed treating
the external degrees of freedom of the atom, i.e., position and momentum,
classically, while the internal atomic states are treated quantum mechanically,
allowing for arbitrary superpositions. Whereas theoretical treatments including
only a single excited hyperfine state predict that the temperature should be a
function of lattice depth only, except close to resonance, experiments have
shown that the minimum temperature achieved depends also on the detuning from
resonance of the lattice light. Our results resolve this discrepancy.Comment: 7 pages, 6 figure
On the Mechanism of Townsend Avalanche for Negative Molecular Ions
Time projection chambers drifting negative ions (NITPC) instead of electrons
have several advantages. A NITPC can operate at very high reduced drift fields
without diffusion runaway, and the readout digitization sampling rate
requirement is considerably relaxed due to the low drift speed of negative
ions. The initiation of Townsend avalanches to allow gas gain in these devices
has not been understood until now. It is shown here that the avalanche in low
pressure CS vapor is most likely initiated by collisional detachment of the
electron from the negative molecular ion. In mixtures of Nitromethane vapor
with CO the mechanism appears to be more complex
Semidefinite code bounds based on quadruple distances
Let be the maximum number of words of length , any two
having Hamming distance at least . We prove , which implies
that the quadruply shortened Golay code is optimal. Moreover, we show
, , , ,
, , , ,
, , , ,
, , and .
The method is based on the positive semidefiniteness of matrices derived from
quadruples of words. This can be put as constraint in a semidefinite program,
whose optimum value is an upper bound for . The order of the matrices
involved is huge. However, the semidefinite program is highly symmetric, by
which its feasible region can be restricted to the algebra of matrices
invariant under this symmetry. By block diagonalizing this algebra, the order
of the matrices will be reduced so as to make the program solvable with
semidefinite programming software in the above range of values of and .Comment: 15 page
Van der Waals Density Functional for General Geometries
A scheme within density functional theory is proposed that provides a
practical way to generalize to unrestricted geometries the method applied with
some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91,
126402 (2003)]. It includes van der Waals forces in a seamless fashion. By
expansion to second order in a carefully chosen quantity contained in the long
range part of the correlation functional, the nonlocal correlations are
expressed in terms of a density-density interaction formula. It contains a
relatively simple parametrized kernel, with parameters determined by the local
density and its gradient. The proposed functional is applied to rare gas and
benzene dimers, where it is shown to give a realistic description.Comment: 4 pages, 4 figure
A benign, low Z electron capture agent for negative ion TPCs
We have identified nitromethane (CHNO) as an effective electron
capture agent for negative ion TPCs (NITPCs).
We present drift velocity and longitudinal diffusion measurements for
negative ion gas mixtures using nitromethane as the capture agent.
Not only is nitromethane substantially more benign than the only other
identified capture agent, CS, but its low atomic number will enable the use
of the NITPC as a photoelectric X{}-ray polarimeter in the 1{}-10 keV band
Molecular Alignment and Orientation: From Laser-Induced Mechanisms to Optimal Control
Genetic algorithms, as implemented in optimal control strategies, are currently successfully exploited in a wide range of problems in molecular physics. In this context, laser control of molecular alignment and orientation remains a very promising issue with challenging applications extending from chemical reactivity to nanoscale design. We emphasize the complementarity between basic quantum mechanisms monitoring alignment/orientation processes and optimal control scenarios. More explicitly, if on one hand we can help the optimal control scheme to take advantage of such mechanisms by appropriately building the targets and delineating the parameter sampling space, on the other hand we expect to learn, from optimal control results, some robust and physically sound dynamical mechanisms. We present basic mechanisms for alignment and orientation, such as pendular states accommodated by the molecule-plus-field effective potential and the "kick" mechanism obtained by a sudden excitation. Very interestingly, an optimal control scheme for orientation, based on genetic algorithms, also leads to a sudden pulsed field bearing the characteristic features of the kick mechanism. Optimal pulse shaping for very efficient and long-lasting orientation, together with robustness with respect to temperature effects, are among our future prospects
Influence of the lattice topography on a three-dimensional, controllable Brownian motor
We study the influence of the lattice topography and the coupling between
motion in different directions, for a three-dimensional Brownian motor based on
cold atoms in a double optical lattice. Due to controllable relative spatial
phases between the lattices, our Brownian motor can induce drifts in arbitrary
directions. Since the lattices couple the different directions, the relation
between the phase shifts and the directionality of the induced drift is non
trivial. Here is therefore this relation investigated experimentally by
systematically varying the relative spatial phase in two dimensions, while
monitoring the vertically induced drift and the temperature. A relative spatial
phase range of 2pi x 2pi is covered. We show that a drift, controllable both in
speed and direction, can be achieved, by varying the phase both parallel and
perpendicular to the direction of the measured induced drift. The experimental
results are qualitatively reproduced by numerical simulations of a simplified,
classical model of the system
A nonadiabatic semi-classical method for dynamics of atoms in optical lattices
We develop a semi-classical method to simulate the motion of atoms in a
dissipative optical lattice. Our method treats the internal states of the atom
quantum mechanically, including all nonadiabatic couplings, while position and
momentum are treated as classical variables. We test our method in the
one-dimensional case. Excellent agreement with fully quantum mechanical
simulations is found. Our results are much more accurate than those of earlier
semi-classical methods based on the adiabatic approximation.Comment: 7 pages, 5 figures, submitted to European Physical Journal
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