Bayesian optimization for the inverse scattering problem in quantum reaction dynamics

We propose a machine-learning approach based on Bayesian optimization to build global potential energy surfaces (PES) for reactive molecular systems using feedback from quantum scattering calculations. The method is designed to correct for the uncertainties of quantum chemistry calculations and yield potentials that reproduce accurately the reaction probabilities in a wide range of energies. These surfaces are obtained automatically and do not require manual fitting of the {\it ab initio} energies with analytical functions. The PES are built from a small number of {\it ab initio} points by an iterative process that incrementally samples the most relevant parts of the configuration space. Using the dynamical results of previous authors as targets, we show that such feedback loops produce accurate global PES with 30 {\it ab initio} energies for the three-dimensional H + H$_2$ $\rightarrow$ H$_2$ + H reaction and 290 {\it ab initio} energies for the six-dimensional OH + H$_2$ $\rightarrow$ H$_2$O + H reaction. These surfaces are obtained from 360 scattering calculations for H$_3$ and 600 scattering calculations for OH$_3$. We also introduce a method that quickly converges to an accurate PES without the {\it a priori} knowledge of the dynamical results. By construction, our method illustrates the lowest number of potential energy points (i.e. the minimum information) required for the non-parametric construction of global PES for quantum reactive scattering calculations.Comment: 9 pages, 8 figure

Adiabatic Charge Pumping through Quantum Dots in the Coulomb Blockade Regime

We investigate the influence of the Coulomb interaction on the adiabatic pumping current through quantum dots. Using nonequilibrium Green's functions techniques, we derive a general expression for the current based on the instantaneous Green's function of the dot. We apply this formula to study the dependence of the charge pumped per cycle on the time-dependent pumping potentials. The possibility of charge quantization in the presence of a finite Coulomb repulsion energy is investigated in the light of recent experiments.Comment: 11 pages, 10 figure

Non-adiabatic Electron Pumping through Interacting Quantum Dots

We study non-adiabatic charge pumping through single-level quantum dots taking into account Coulomb interactions. We show how a truncated set of equations of motion can be propagated in time by means of an auxiliary-mode expansion. This formalism is capable of treating the time-dependent electronic transport for arbitrary driving parameters. We verify that the proposed method describes very precisely the well-known limit of adiabatic pumping through quantum dots without Coulomb interactions. As an example we discuss pumping driven by short voltage pulses for various interaction strengths. Such finite pulses are particular suited to investigate transient non-adiabatic effects, which may be also important for periodic drivings, where they are much more difficult to reveal.Comment: 11 pages, 4 figure

On the continuum limit of fermionic topological charge in lattice gauge theory

It is proved that the fermionic topological charge of SU(N) lattice gauge fields on the 4-torus, given in terms of a spectral flow of the Hermitian Wilson--Dirac operator, or equivalently, as the index of the Overlap Dirac operator, reduces to the continuum topological charge in the classical continuum limit when the parameter $m_0$ is in the physical region $0<m_0<2$.Comment: latex, 18 pages. v2: Several comments added. To appear in J.Math.Phy

Prevalencia del pie plano en niños y niñas en las edades de 9 a 12 años

El objetivo de este estudio, consiste en definir mediante huella plantar, el tipo de pie que se tiene en una escuela primaria con niños de 4º, 5º y 6º, entre las edades de 9 a 12 años. Se les tomo la huella plantar con un tipo de pintura de fácil disolución, para que de esa forma, los niño no tuvieran mayor problema a la hora de limpiarse o lavarse los pies. La cantidad de pie plano, que pensando que se encontraría en mayor cantidad, no lo fue del todo así, se encontraron más pies normales y cavos entre las huellas plantares. Los alumnos de 6º año, arrojaron la mayor cantidad de pie plano, en particular los hombres, las mujeres de 5º grado dieron la mayor cantidad de pie cavo, mientras los hombres de 4º grado arrojaron el mayor tipo de pie normal