10,265 research outputs found
Optimal control of strong-field ionization with time-dependent density-functional theory
We show that quantum optimal control theory (OCT) and time-dependent
density-functional theory (TDDFT) can be combined to provide realistic
femtosecond laser pulses for an enhanced ionization yield in many-electron
systems. Using the H-molecule as a test case, the optimized laser pulse
from the numerically exact scheme is compared to pulses obtained from OCT+TDDFT
within the TD exact-exchange (TDEXX) and the TD local-density approximation
(TDLDA). We find that the TDDFT-pulses produces an ionization yield of up to
50% when applied to the exact system. In comparison, pulses with a single
frequency but the same fluence typically reach to yields around 5-15%, unless
the frequency is carefully tuned into a Fano-type resonance that leads to yield. On the other hand, optimization within the exact system alone leads
to yields higher than 80%, demonstrating that correlation effects beyond the
TDEXX and TDLDA can give rise to even more efficient ionization mechanisms
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Provides a comprehensive review of research on the academic acceleration of gifted students
Shot Noise in Digital Holography
We discuss on noise in heterodyne holography in an off-axis configuration. We
show that, for a weak signal, the noise is dominated by the shot noise on the
reference beam. This noise corresponds to an equivalent noise on the signal
beam of one photoelectron per pixel, for the whole sequence of images used to
build the digital hologram
Discontinuity of the chemical potential in reduced-density-matrix-functional theory
We present a novel method for calculating the fundamental gap. To this end,
reduced-density-matrix-functional theory is generalized to fractional particle
number. For each fixed particle number, , the total energy is minimized with
respect to the natural orbitals and their occupation numbers. This leads to a
function, , whose derivative with respect to the particle
number has a discontinuity identical to the gap. In contrast to density
functional theory, the energy minimum is generally not a stationary point of
the total-energy functional. Numerical results, presented for alkali atoms, the
LiH molecule, the periodic one-dimensional LiH chain, and solid Ne, are in
excellent agreement with CI calculations and/or experimental data.Comment: 9 pages, 3 figures, version as publishe
Optimal control of time-dependent targets
In this work, we investigate how and to which extent a quantum system can be
driven along a prescribed path in Hilbert space by a suitably shaped laser
pulse. To calculate the optimal, i.e., the variationally best pulse, a properly
defined functional is maximized. This leads to a monotonically convergent
algorithm which is computationally not more expensive than the standard
optimal-control techniques to push a system, without specifying the path, from
a given initial to a given final state. The method is successfully applied to
drive the time-dependent density along a given trajectory in real space and to
control the time-dependent occupation numbers of a two-level system and of a
one-dimensional model for the hydrogen atom.Comment: less typo
Time-dependent Internal DFT formalism and Kohn-Sham scheme
We generalize to the time-dependent case the stationary Internal DFT /
Kohn-Sham formalism presented in Ref. [14]. We prove that, in the
time-dependent case, the internal properties of a self-bound system (as an
atomic nuclei) are all defined by the internal one-body density and the initial
state. We set-up a time-dependent Internal Kohn-Sham scheme as a practical way
to compute the internal density. The main difference with the traditional DFT /
Kohn-Sham formalism is the inclusion of the center-of-mass correlations in the
functional.Comment: 13 pages. To be published in Phys. Rev.
Open shells in reduced-density-matrix-functional theory
Reduced-density-matrix-functional theory is applied to open-shell systems. We
introduce a spin-restricted formulation by appropriately expressing approximate
correlation-energy functionals in terms of spin-dependent occupation numbers
and spin-independent natural orbitals. We demonstrate that the additional
constraint of total-spin conservation is indispensable for the proper treatment
of open-shell systems. The formalism is applied to the first-row open-shell
atoms. The obtained ground-state energies are in very good agreement with the
exact values as well as other state of the art quantum chemistry calculationsComment: 4 pages, 2 figures, corrected typo
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