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$_2$ vapor is most likely initiated by collisional detachment of the electron from the negative molecular ion. In mixtures of Nitromethane vapor with CO$_2$ the mechanism appears to be more complex

Semidefinite code bounds based on quadruple distances

Let $A(n,d)$ be the maximum number of $0,1$ words of length $n$, any two having Hamming distance at least $d$. We prove $A(20,8)=256$, which implies that the quadruply shortened Golay code is optimal. Moreover, we show $A(18,6)\leq 673$, $A(19,6)\leq 1237$, $A(20,6)\leq 2279$, $A(23,6)\leq 13674$, $A(19,8)\leq 135$, $A(25,8)\leq 5421$, $A(26,8)\leq 9275$, $A(21,10)\leq 47$, $A(22,10)\leq 84$, $A(24,10)\leq 268$, $A(25,10)\leq 466$, $A(26,10)\leq 836$, $A(27,10)\leq 1585$, $A(25,12)\leq 55$, and $A(26,12)\leq 96$. 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 $A(n,d)$. 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 $n$ and $d$.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 (CH$_3$NO$_2$) 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$_2$, 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