International School for Advanced Studies

About: International School for Advanced Studies is a education organization based out in Trieste, Friuli-Venezia Giulia, Italy. It is known for research contribution in the topics: Galaxy & Dark matter. The organization has 3751 authors who have published 13433 publications receiving 588454 citations. The organization is also known as: SISSA & Scuola Internazionale Superiore di Studi Avanzati.

Optimal shapes of compact strings

Abstract: Optimal geometrical arrangements, such as the stacking of atoms, are of relevance in diverse disciplines. A classic problem is the determination of the optimal arrangement of spheres in three dimensions in order to achieve the highest packing fraction; only recently has it been proved that the answer for infinite systems is a face-centred-cubic lattice. This simply stated problem has had a profound impact in many areas, ranging from the crystallization and melting of atomic systems, to optimal packing of objects and the sub-division of space. Here we study an analogous problem--that of determining the optimal shapes of closely packed compact strings. This problem is a mathematical idealization of situations commonly encountered in biology, chemistry and physics, involving the optimal structure of folded polymeric chains. We find that, in cases where boundary effects are not dominant, helices with a particular pitch-radius ratio are selected. Interestingly, the same geometry is observed in helices in naturally occurring proteins.

Simulating Lattice Gauge Theories within Quantum Technologies

Abstract: Lattice gauge theories, which originated from particle physics in the context of Quantum Chromodynamics (QCD), provide an important intellectual stimulus to further develop quantum information technologies. While one long-term goal is the reliable quantum simulation of currently intractable aspects of QCD itself, lattice gauge theories also play an important role in condensed matter physics and in quantum information science. In this way, lattice gauge theories provide both motivation and a framework for interdisciplinary research towards the development of special purpose digital and analog quantum simulators, and ultimately of scalable universal quantum computers. In this manuscript, recent results and new tools from a quantum science approach to study lattice gauge theories are reviewed. Two new complementary approaches are discussed: first, tensor network methods are presented – a classical simulation approach – applied to the study of lattice gauge theories together with some results on Abelian and non-Abelian lattice gauge theories. Then, recent proposals for the implementation of lattice gauge theory quantum simulators in different quantum hardware are reported, e.g., trapped ions, Rydberg atoms, and superconducting circuits. Finally, the first proof-of-principle trapped ions experimental quantum simulations of the Schwinger model are reviewed.

Electronic and structural properties of sodium clusters

Abstract: We present an investigation of the structural and electronic properties of the sodium clusters ${\mathrm{Na}}_{\mathrm{n}}$ and ${\mathrm{Na}}_{\mathrm{n}}$${\mathrm{}}^{+}$ with n\ensuremath{\le}8 and n=13, based on self-consistent pseudopotential local-spin-density calculations. In order to obtain the equilibrium geometries without imposing any symmetry constraint, we start from randomly generated cluster geometries and let them relax under the action of the forces on the atoms, which are derived from the Hellmann-Feynman theory. We find that the clusters with up to five atoms have planar equilibrium geometries, the six-atom cluster is quasiplanar, and real three-dimensional structures only begin to occur when the number of atoms is greater than or equal to seven. We compare our results with recently obtained experimental data and find good agreement with the measured photoionization appearance potentials and the electron-spin-resonance spectra. Metallic bonding is the dominant feature of our calculated electronic structures and we show that the equilibrium geometries can be explained with a simple model having the delocalized nature of the metallic electrons and the Jahn-Teller effect as basic ingredients.

A Kinetic Model of Trp-Cage Folding from Multiple Biased Molecular Dynamics Simulations

Abstract: Trp-cage is a designed 20-residue polypeptide that, in spite of its size, shares several features with larger globular proteins. Although the system has been intensively investigated experimentally and theoretically, its folding mechanism is not yet fully understood. Indeed, some experiments suggest a two-state behavior, while others point to the presence of intermediates. In this work we show that the results of a bias-exchange metadynamics simulation can be used for constructing a detailed thermodynamic and kinetic model of the system. The model, although constructed from a biased simulation, has a quality similar to those extracted from the analysis of long unbiased molecular dynamics trajectories. This is demonstrated by a careful benchmark of the approach on a smaller system, the solvated Ace-Ala3-Nme peptide. For the Trp-cage folding, the model predicts that the relaxation time of 3100 ns observed experimentally is due to the presence of a compact molten globule-like conformation. This state has an occupancy of only 3% at 300 K, but acts as a kinetic trap. Instead, non-compact structures relax to the folded state on the sub-microsecond timescale. The model also predicts the presence of a state at of 4.4 A from the NMR structure in which the Trp strongly interacts with Pro12. This state can explain the abnormal temperature dependence of the and chemical shifts. The structures of the two most stable misfolded intermediates are in agreement with NMR experiments on the unfolded protein. Our work shows that, using biased molecular dynamics trajectories, it is possible to construct a model describing in detail the Trp-cage folding kinetics and thermodynamics in agreement with experimental data.