3,073 research outputs found
Mixed quantum-classical dynamics from the exact decomposition of electron-nuclear motion
We present a novel mixed quantum-classical approach to the coupled
electron-nuclear dynamics based on the exact factorization of the
electron-nuclear wave function, recently proposed in [A. Abedi, N. T. Maitra,
and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. In this framework,
classical nuclear dynamics is derived as the lowest order approximation of the
time dependent Schr\"odinger equation that describes the evolution of the
nuclei. The effect of the time dependent scalar and vector potentials,
representing the exact electronic back-reaction on the nuclear subsystem, is
consistently derived within the classical approximation. We examine with an
example the performance of the proposed mixed quantum-classical scheme in
comparison with exact calculations
On the mass of atoms in molecules: Beyond the Born-Oppenheimer approximation
Describing the dynamics of nuclei in molecules requires a potential energy
surface, which is traditionally provided by the Born-Oppenheimer or adiabatic
approximation. However, we also need to assign masses to the nuclei. There, the
Born-Oppenheimer picture does not account for the inertia of the electrons and
only bare nuclear masses are considered. Nowadays, experimental accuracy
challenges the theoretical predictions of rotational and vibrational spectra
and requires to include the participation of electrons in the internal motion
of the molecule. More than 80 years after the original work of Born and
Oppenheimer, this issue still is not solved in general. Here, we present a
theoretical and numerical framework to address this problem in a general and
rigorous way. Starting from the exact factorization of the electron-nuclear
wave function, we include electronic effects beyond the Born-Oppenheimer regime
in a perturbative way via position-dependent corrections to the bare nuclear
masses. This maintains an adiabatic-like point of view: the nuclear degrees of
freedom feel the presence of the electrons via a single potential energy
surface, whereas the inertia of electrons is accounted for and the total mass
of the system is recovered. This constitutes a general framework for describing
the mass acquired by slow degrees of freedom due to the inertia of light,
bounded particles. We illustrate it with a model of proton transfer, where the
light particle is the proton, and with corrections to the vibrational spectra
of molecules. Inclusion of the light particle inertia allows to gain orders of
magnitude in accuracy
Ultrafast dynamics with the exact factorization
The exact factorization of the time-dependent electron-nuclear wavefunction
has been employed successfully in the field of quantum molecular dynamics
simulations for interpreting and simulating light-induced ultrafast processes.
In this work, we summarize the major developments leading to the formulation of
a trajectory-based approach, derived from the exact factorization equations,
capable of dealing with nonadiabatic electronic processes, and including
spin-orbit coupling and the non-perturbative effect of an external
time-dependent field. This trajectory-based quantum-classical approach has been
dubbed coupled-trajectory mixed quantum-classical (CT-MQC) algorithm, whose
performance is tested here to study the photo-dissociation dynamics of IBr
Treatment as required versus regular monthly treatment in the management of neovascular age-related macular degeneration: a systematic review and meta-analysis
Background: To investigate whether treatment as required ‘pro re nata’ (PRN) versus regular monthly treatment regimens lead to differences in outcomes in neovascular age-related macular degeneration (nAMD). Regular monthly administration of vascular endothelial growth factor (VEGF) inhibitors is an established gold standard treatment, but this approach is costly. Replacement of monthly by PRN treatment can only be justified if there is no difference in patient relevant outcomes. Methods: Systematic review and meta-analysis. The intervention was PRN treatment and the comparator was monthly treatment with VEGF-inhibitors. Four bibliographic databases were searched for randomised controlled trials comparing both treatment regimens directly (head-to-head studies). The last literature search was conducted in December 2014. Risk of bias assessment was performed after the Cochrane Handbook for Systematic Reviews of Interventions. Findings: We included 3 head-to-head studies (6 reports) involving more than 2000 patients. After 2 years, the weighted mean difference in best corrected visual acuity (BCVA) was 1.9 (95% CI 0.5 to 3.3) ETDRS letters in favour of monthly treatment. Systemic adverse events were higher in PRN treated patients, but these differences were not statistically significant. After 2 years, the total number of intravitreal injections required by the patients in the PRN arms were 8.4 (95% CI 7.9 to 8.9) fewer than those having monthly treatment. The studies were considered to have a moderate risk of bias. Conclusions: PRN treatment resulted in minor but statistically significant decrease in mean BCVA which may not be clinically meaningful. There is a small increase in risk of systemic adverse events for PRN treated patients. Overall, the results indicate that an individualized treatment approach with anti-VEGF using visual acuity and OCT-guided re-treatment criteria may be appropriate for most patients with nAMD
The MGDO software library for data analysis in Ge neutrinoless double-beta decay experiments
The GERDA and Majorana experiments will search for neutrinoless double-beta
decay of germanium-76 using isotopically enriched high-purity germanium
detectors. Although the experiments differ in conceptual design, they share
many aspects in common, and in particular will employ similar data analysis
techniques. The collaborations are jointly developing a C++ software library,
MGDO, which contains a set of data objects and interfaces to encapsulate, store
and manage physical quantities of interest, such as waveforms and high-purity
germanium detector geometries. These data objects define a common format for
persistent data, whether it is generated by Monte Carlo simulations or an
experimental apparatus, to reduce code duplication and to ease the exchange of
information between detector systems. MGDO also includes general-purpose
analysis tools that can be used for the processing of measured or simulated
digital signals. The MGDO design is based on the Object-Oriented programming
paradigm and is very flexible, allowing for easy extension and customization of
the components. The tools provided by the MGDO libraries are used by both GERDA
and Majorana.Comment: 4 pages, 1 figure, proceedings for TAUP201
Attosecond pulse shaping around a Cooper minimum
High harmonic generation (HHG) is used to measure the spectral phase of the
recombination dipole matrix element (RDM) in argon over a broad frequency range
that includes the 3p Cooper minimum (CM). The measured RDM phase agrees well
with predictions based on the scattering phases and amplitudes of the
interfering s- and d-channel contributions to the complementary photoionization
process. The reconstructed attosecond bursts that underlie the HHG process show
that the derivative of the RDM spectral phase, the group delay, does not have a
straight-forward interpretation as an emission time, in contrast to the usual
attochirp group delay. Instead, the rapid RDM phase variation caused by the CM
reshapes the attosecond bursts.Comment: 5 pages, 5 figure
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