Molecular Dynamics Simulation

Condensed matter systems, ranging from simple fluids and solids to complex multicomponent materials and even biological matter, are governed by well understood laws of physics, within the formal theoretical framework of quantum theory and statistical mechanics. On the relevant scales of length and time, the appropriate ‘first-principles’ description needs only the Schroedinger equation together with Gibbs averaging over the relevant statistical ensemble. However, this program cannot be carried out straightforwardly—dealing with electron correlations is still a challenge for the methods of quantum chemistry. Similarly, standard statistical mechanics makes precise explicit statements only on the properties of systems for which the many-body problem can be effectively reduced to one of independent particles or quasi-particles. [...

Generalized averaged Gaussian quadrature and applications

A simple numerical method for constructing the optimal generalized averaged Gaussian quadrature formulas will be presented. These formulas exist in many cases in which real positive GaussKronrod formulas do not exist, and can be used as an adequate alternative in order to estimate the error of a Gaussian rule. We also investigate the conditions under which the optimal averaged Gaussian quadrature formulas and their truncated variants are internal

MS FT-2-2 7 Orthogonal polynomials and quadrature: Theory, computation, and applications

Quadrature rules find many applications in science and engineering. Their analysis is a classical area of applied mathematics and continues to attract considerable attention. This seminar brings together speakers with expertise in a large variety of quadrature rules. It is the aim of the seminar to provide an overview of recent developments in the analysis of quadrature rules. The computation of error estimates and novel applications also are described

An Initial Framework Assessing the Safety of Complex Systems

Trabajo presentado en la Conference on Complex Systems, celebrada online del 7 al 11 de diciembre de 2020.Atmospheric blocking events, that is large-scale nearly stationary atmospheric pressure patterns, are often associated with extreme weather in the mid-latitudes, such as heat waves and cold spells which have significant consequences on ecosystems, human health and economy. The high impact of blocking events has motivated numerous studies. However, there is not yet a comprehensive theory explaining their onset, maintenance and decay and their numerical prediction remains a challenge. In recent years, a number of studies have successfully employed complex network descriptions of fluid transport to characterize dynamical patterns in geophysical flows. The aim of the current work is to investigate the potential of so called Lagrangian flow networks for the detection and perhaps forecasting of atmospheric blocking events. The network is constructed by associating nodes to regions of the atmosphere and establishing links based on the flux of material between these nodes during a given time interval. One can then use effective tools and metrics developed in the context of graph theory to explore the atmospheric flow properties. In particular, Ser-Giacomi et al. [1] showed how optimal paths in a Lagrangian flow network highlight distinctive circulation patterns associated with atmospheric blocking events. We extend these results by studying the behavior of selected network measures (such as degree, entropy and harmonic closeness centrality)at the onset of and during blocking situations, demonstrating their ability to trace the spatio-temporal characteristics of these events.This research was conducted as part of the CAFE (Climate Advanced Forecasting of sub-seasonal Extremes) Innovative Training Network which has received funding from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No. 813844

Path Integrals in the Sky: Classical and Quantum Problems with Minimal Assumptions

Cosmology has, after the formulation of general relativity, been transformed from a branch of philosophy into an active field in physics. Notwithstanding the significant improvements in our understanding of our Universe, there are still many open questions on both its early and late time evolution. In this thesis, we investigate a range of problems in classical and quantum cosmology, using advanced mathematical tools, and making only minimal assumptions. In particular, we apply Picard-Lefschetz theory, catastrophe theory, infinite dimensional measure theory, and weak-value theory. To study the beginning of the Universe in quantum cosmology, we apply Picard-Lefschetz theory to the Lorentzian path integral for gravity. We analyze both the Hartle-Hawking no-boundary proposal and Vilenkin's tunneling proposal, and demonstrate that the Lorentzian path integral corresponding to the mini-superspace formulation of the two proposals is well-defined. However, when including fluctuations, we show that the path integral predicts the existence of large fluctuations. This indicates that the Universe cannot have had a smooth beginning in Euclidean de Sitter space. In response to these conclusions, the scientific community has made a series of adapted formulations of the no-boundary and tunneling proposals. We show that these new proposals suffer from similar issues. Second, we generalize the weak-value interpretation of quantum mechanics to relativistic systems. We apply this formalism to a relativistic quantum particle in a constant electric field. We analyze the evolution of the relativistic particle in both the classical and the quantum regime and evaluate the back-reaction of the Schwinger effect on the electric field in $1+1$-dimensional spacetime, using analytical methods. In addition, we develop a numerical method to evaluate both the wavefunction and the corresponding weak-values in more general electric and magnetic fields. We conclude the quantum part of this thesis with a chapter on Lorentzian path integrals. We propose a new definition of the real-time path integral in terms of Brownian motion on the Lefschetz thimble of the theory. We prove the existence of a $\sigma$-measure for the path integral of the non-relativistic free particle, the (inverted) harmonic oscillator, and the relativistic particle in a range of potentials. We also describe how this proposal extends to more general path integrals. In the classical part of this thesis, we analyze two problems in late-time cosmology. Multi-dimensional oscillatory integrals are prevalent in physics, but notoriously difficult to evaluate. We develop a new numerical method, based on multi-dimensional Picard-Lefschetz theory, for the evaluation of these integrals. The virtue of this method is that its efficiency increases when integrals become more oscillatory. The method is applied to interference patterns of lensed images near caustics described by catastrophe theory. This analysis can help us understand the lensing of astrophysical sources by plasma lenses, which is especially relevant in light of the proposed lensing mechanism for fast radio bursts. Finally, we analyze large-scale structure formation in terms of catastrophe theory. We show that the geometric structure of the three-dimensional cosmic-web is determined by both the eigenvalue and the eigenvector fields of the deformation tensor. We formulate caustic conditions, classifying caustics using properties of these fields. When applied to the Zel'dovich approximation of structure formation, the caustic conditions enable us to construct a caustic skeleton of the three-dimensional cosmic-web in terms of the initial conditions